3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 560390
• 分子式: C25H29ClN4O3
• 平均质量: 468.97576
• 单一同位素质量: 468.19281849
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H29ClN4O3/c26-20-5-3-18(4-6-20)14-25(11-9-23(32)29-25)12-10-24(33)30(16-19-2-1-13-27-15-19)17-21-7-8-22(31)28-21/h1-6,13,15,21H,7-12,14,16-17H2,(H,28,31)(H,29,32)/t21-,25?/m0/s1
• InChIKey: CVQLLEDOVIRDQQ-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.392475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4083318
• LogD (pH = 7.4): 1.4795958
• Log P: 1.4806057
• 摩尔折射率: 125.5595 cm^3
• 极化性: 48.858612 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.11
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9