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

• ChemBase编号: 592811
• 分子式: C32H45N3O4
• 平均质量: 535.7174
• 单一同位素质量: 535.34100694
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C32H45N3O4/c1-34-15-5-8-28(34)13-14-33-32(36)27-16-24(22-39-29-11-10-25-6-4-7-26(25)18-29)20-35(21-27)19-23-9-12-30(37-2)31(17-23)38-3/h9-12,17-18,24,27-28H,4-8,13-16,19-22H2,1-3H3,(H,33,36)/t24-,27+,28?/m0/s1
• InChIKey: XWNSORQMHNPJCF-LSSUXWNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.409713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0968447
• LogD (pH = 7.4): 1.056355
• Log P: 4.1009083
• 摩尔折射率: 156.0122 cm^3
• 极化性: 60.702953 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.5
• LOG S: -4.15
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9