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

• ChemBase编号: 397112
• 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)NCCC2N(CCC2)C)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C30H40N4O3/c1-33-15-3-6-27(33)13-14-31-29(36)24-16-25(20-34(19-24)18-21-7-11-28(35)12-8-21)30(37)32-26-10-9-22-4-2-5-23(22)17-26/h7-12,17,24-25,27,35H,2-6,13-16,18-20H2,1H3,(H,31,36)(H,32,37)/t24-,25+,27?/m0/s1
• InChIKey: IQHYAPBFOCHOMD-QDSWCARHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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-(4-hydroxybenzyl)-N'-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.788519
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.839191
• LogD (pH = 7.4): 0.21855883
• Log P: 2.8963158
• 摩尔折射率: 148.8685 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: 5.06
• LOG S: -4.24
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8