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

• ChemBase编号: 416348
• 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(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1ccc(c(c1)O)OC)cccc2
• InChI: InChI=1S/C27H30N2O4S/c1-32-23-8-7-18(15-22(23)30)16-29-12-10-27(11-13-29)21-6-4-3-5-20(21)24(25(27)33-2)28-26(31)19-9-14-34-17-19/h3-9,14-15,17,24-25,30H,10-13,16H2,1-2H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: ZOWOZCVWEUTKKP-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.122492
• LogD (pH = 7.4): 2.885437
• Log P: 3.7589855
• 摩尔折射率: 133.8963 cm^3
• 极化性: 51.46323 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: 3.55
• LOG S: -5.01
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4