N-[(2R,3R)-2-methoxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 354846
• 分子式: C27H30N2O2S
• 平均质量: 446.6043
• 单一同位素质量: 446.20279921
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1cccc(c1)C)cccc2
• InChI: InChI=1S/C27H30N2O2S/c1-19-6-5-7-20(16-19)17-29-13-11-27(12-14-29)23-9-4-3-8-22(23)24(25(27)31-2)28-26(30)21-10-15-32-18-21/h3-10,15-16,18,24-25H,11-14,17H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: FADPVSGDLIEZQD-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.820502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.028622
• LogD (pH = 7.4): 3.7828805
• Log P: 4.8888965
• 摩尔折射率: 130.4934 cm^3
• 极化性: 50.1041 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4