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

• ChemBase编号: 484311
• 分子式: C30H40N4O3
• 平均质量: 504.6636
• 单一同位素质量: 504.31004116
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H40N4O3/c1-2-34-14-4-7-27(34)17-31-29(36)24-15-25(20-33(19-24)18-21-8-12-28(35)13-9-21)30(37)32-26-11-10-22-5-3-6-23(22)16-26/h8-13,16,24-25,27,35H,2-7,14-15,17-20H2,1H3,(H,31,36)(H,32,37)/t24-,25+,27?/m0/s1
• InChIKey: GSIWUAWBYCKYSY-QDSWCARHSA-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-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(4-hydroxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.64549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.232343
• LogD (pH = 7.4): 1.1234279
• Log P: 3.3820827
• 摩尔折射率: 148.7517 cm^3
• 极化性: 56.78952 Å^3
• 极化表面积: 84.91 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: 5
• 质子供体: 3
• Log P: 5.45
• LOG S: -3.82
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7