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

• ChemBase编号: 542946
• 分子式: C34H42N4O2
• 平均质量: 538.72288
• 单一同位素质量: 538.3307766
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C34H42N4O2/c1-2-38-16-6-11-32(38)20-35-33(39)29-18-30(34(40)36-31-15-14-26-9-5-10-28(26)19-31)23-37(22-29)21-24-12-13-25-7-3-4-8-27(25)17-24/h3-4,7-8,12-15,17,19,29-30,32H,2,5-6,9-11,16,18,20-23H2,1H3,(H,35,39)(H,36,40)/t29-,30+,32?/m0/s1
• InChIKey: LTPNREFXLJNFGW-CVTMBVITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1614863
• LogD (pH = 7.4): 1.9335567
• Log P: 5.2115273
• 摩尔折射率: 163.221 cm^3
• 极化性: 63.741688 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 7.29
• LOG S: -5.03
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7