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

• ChemBase编号: 751190
• 分子式: C31H42N4O2
• 平均质量: 502.69078
• 单一同位素质量: 502.3307766
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)CCc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H42N4O2/c1-2-35-16-7-12-29(35)20-32-30(36)26-18-27(22-34(21-26)17-15-23-8-4-3-5-9-23)31(37)33-28-14-13-24-10-6-11-25(24)19-28/h3-5,8-9,13-14,19,26-27,29H,2,6-7,10-12,15-18,20-22H2,1H3,(H,32,36)(H,33,37)/t26-,27+,29?/m0/s1
• InChIKey: ZAWYGADIHLPIPD-ZDCXKQOISA-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-(2-phenylethyl)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-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.268353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.901438
• LogD (pH = 7.4): 1.0943592
• Log P: 4.5107117
• 摩尔折射率: 151.5258 cm^3
• 极化性: 57.96528 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.44
• LOG S: -5.04
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8