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

• ChemBase编号: 469431
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(OC)cccc1OC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1c(OC)cccc1OC)cccc2
• InChI: InChI=1S/C28H32N2O4S/c1-32-23-9-6-10-24(33-2)21(23)17-30-14-12-28(13-15-30)22-8-5-4-7-20(22)25(26(28)34-3)29-27(31)19-11-16-35-18-19/h4-11,16,18,25-26H,12-15,17H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: PSJSXMURTNQZEJ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2779847
• LogD (pH = 7.4): 3.0441244
• Log P: 4.0601325
• 摩尔折射率: 138.3786 cm^3
• 极化性: 53.37342 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.95
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4