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

• ChemBase ID: 864265
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C/C=C/c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C29H38N2O4/c1-4-26(32)30-27-24-9-5-6-10-25(24)29(28(27)35-21-20-33-2)15-18-31(19-16-29)17-7-8-22-11-13-23(34-3)14-12-22/h5-14,27-28H,4,15-21H2,1-3H3,(H,30,32)/b8-7+/t27-,28+/m1/s1
• InChIKey: WWYNUPLRXGXNOZ-CZOWNVBASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7924067
• LogD (pH = 7.4): 2.4847567
• Log P: 3.8466632
• Molar Refractivity: 140.1281 cm^3
• Polarizability: 54.39608 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -5.04
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7