N-[(2R,3R)-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 358520
• Molecular Formular: C29H36N2O3S
• Molecular Mass: 492.67274
• Monoisotopic Mass: 492.24466402
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)C/C=C/c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C29H36N2O3S/c1-4-20-34-28-27(30-26(32)21-35-3)24-9-5-6-10-25(24)29(28)15-18-31(19-16-29)17-7-8-22-11-13-23(33-2)14-12-22/h4-14,27-28H,1,15-21H2,2-3H3,(H,30,32)/b8-7+/t27-,28+/m1/s1
• InChIKey: KVJROKZCARRSRW-CZOWNVBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(2R*,3R*)-2-(allyloxy)-1'-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4836719
• LogD (pH = 7.4): 3.1760223
• Log P: 4.537927
• Molar Refractivity: 146.1006 cm^3
• Polarizability: 56.538124 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -5.87
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8