(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 627835
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O4/c1-35-26-11-8-20(14-27(26)36-2)17-31-18-23(15-24(19-31)29(34)32-12-3-4-13-32)28(33)30-25-10-9-21-6-5-7-22(21)16-25/h8-11,14,16,23-24H,3-7,12-13,15,17-19H2,1-2H3,(H,30,33)/t23-,24+/m1/s1
• InChIKey: OQNNRTPXLDXQSI-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.28275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7181185
• LogD (pH = 7.4): 2.4418254
• Log P: 3.6951644
• 摩尔折射率: 142.156 cm^3
• 极化性: 54.169216 Å^3
• 极化表面积: 71.11 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: 4.88
• LOG S: -4.6
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5