N-[(2R,3R)-1'-[(2-hydroxy-6-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 450707
• 分子式: C27H30N2O4S
• 平均质量: 478.6031
• 单一同位素质量: 478.19262845
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(O)cccc1OC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1c(O)cccc1OC)cccc2
• InChI: InChI=1S/C27H30N2O4S/c1-32-23-9-5-8-22(30)20(23)16-29-13-11-27(12-14-29)21-7-4-3-6-19(21)24(25(27)33-2)28-26(31)18-10-15-34-17-18/h3-10,15,17,24-25,30H,11-14,16H2,1-2H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: VYEZFKSKAKOHRF-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-hydroxy-6-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2-hydroxy-6-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2-hydroxy-6-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.264122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6446376
• LogD (pH = 7.4): 2.1148481
• Log P: 2.894098
• 摩尔折射率: 133.8963 cm^3
• 极化性: 51.46221 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.68
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4