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

• ChemBase ID: 499459
• Molecular Formular: C29H32N2O3S
• Molecular Mass: 488.64098
• Monoisotopic Mass: 488.21336389
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)C/C=C/c1ccccc1OC)cccc2
• InChI: InChI=1S/C29H32N2O3S/c1-33-25-12-6-3-8-21(25)9-7-16-31-17-14-29(15-18-31)24-11-5-4-10-23(24)26(27(29)34-2)30-28(32)22-13-19-35-20-22/h3-13,19-20,26-27H,14-18H2,1-2H3,(H,30,32)/b9-7+/t26-,27+/m1/s1
• InChIKey: DAKJZVIBNOUFJW-BVBPIHDZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9059371
• LogD (pH = 7.4): 3.646271
• Log P: 4.827719
• Molar Refractivity: 142.234 cm^3
• Polarizability: 54.37439 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -6.38
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5