2-(cyclopentylmethyl)-6-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 792042
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C26H34N4O3/c1-19-15-23(31)25(26(33)28-12-6-14-29-13-5-10-24(29)32)22(16-20-7-2-3-8-20)30(19)18-21-9-4-11-27-17-21/h4,9,11,15,17,20H,2-3,5-8,10,12-14,16,18H2,1H3,(H,28,33)
• InChIKey: RAYXDHJCPKFJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7758389
• LogD (pH = 7.4): 1.7836447
• Log P: 1.7837454
• 摩尔折射率: 130.9226 cm^3
• 极化性: 49.060066 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.33
• LOG S: -4.34
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9