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

• ChemBase编号: 501486
• 分子式: C30H40N4O2
• 平均质量: 488.6642
• 单一同位素质量: 488.31512654
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)Cc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H40N4O2/c1-2-34-15-7-12-28(34)18-31-29(35)25-16-26(21-33(20-25)19-22-8-4-3-5-9-22)30(36)32-27-14-13-23-10-6-11-24(23)17-27/h3-5,8-9,13-14,17,25-26,28H,2,6-7,10-12,15-16,18-21H2,1H3,(H,31,35)(H,32,36)/t25-,26+,28?/m0/s1
• InChIKey: GLIRHGOFYYTMIN-VEPNZUSMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0913873
• LogD (pH = 7.4): 1.1089578
• Log P: 4.2220507
• 摩尔折射率: 146.7708 cm^3
• 极化性: 56.19661 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.12
• LOG S: -4.12
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7