(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 595791
• 分子式: C32H44N4O4
• 平均质量: 548.71616
• 单一同位素质量: 548.33625591
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H44N4O4/c1-4-36-14-6-9-28(36)18-33-31(37)25-16-26(32(38)34-27-12-11-23-7-5-8-24(23)17-27)21-35(20-25)19-22-10-13-29(39-2)30(15-22)40-3/h10-13,15,17,25-26,28H,4-9,14,16,18-21H2,1-3H3,(H,33,37)(H,34,38)/t25-,26+,28?/m0/s1
• InChIKey: YTEUIQHVEGMODO-VEPNZUSMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[(1-ethyl-2-pyrrolidinyl)methyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.245202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0556362
• LogD (pH = 7.4): 1.3853084
• Log P: 3.906708
• 摩尔折射率: 159.6972 cm^3
• 极化性: 61.220646 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.78
• LOG S: -3.4
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7