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

• ChemBase编号: 377466
• 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)NCCC2N(CCC2)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C32H44N4O4/c1-35-15-5-8-28(35)13-14-33-31(37)25-17-26(32(38)34-27-11-10-23-6-4-7-24(23)18-27)21-36(20-25)19-22-9-12-29(39-2)30(16-22)40-3/h9-12,16,18,25-26,28H,4-8,13-15,17,19-21H2,1-3H3,(H,33,37)(H,34,38)/t25-,26+,28?/m0/s1
• InChIKey: ODIZCMCYSQTDCL-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-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.249723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6635318
• LogD (pH = 7.4): 0.4721537
• Log P: 3.6098597
• 摩尔折射率: 159.814 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: 5.24
• LOG S: -4.11
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8