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

• ChemBase编号: 313977
• 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)c4sccc4)[C@@H]1OC)cccc3)CCN(Cc1c(cc(cc1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C28H32N2O4S/c1-32-20-11-10-19(23(17-20)33-2)18-30-14-12-28(13-15-30)22-8-5-4-7-21(22)25(26(28)34-3)29-27(31)24-9-6-16-35-24/h4-11,16-17,25-26H,12-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: YGFZCZBSEMRJQT-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3161821
• LogD (pH = 7.4): 3.0672112
• Log P: 4.1925716
• 摩尔折射率: 138.1627 cm^3
• 极化性: 53.37876 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: -4.82
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4