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

• ChemBase编号: 706789
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C26H36N4O3S/c1-18-17-34-23(27-18)16-28(3)26(33)25-21(15-20-8-4-5-9-20)30(19(2)14-22(25)31)13-7-12-29-11-6-10-24(29)32/h14,17,20H,4-13,15-16H2,1-3H3
• InChIKey: IPAMZZMGJKVSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0882764
• LogD (pH = 7.4): 2.0884213
• Log P: 2.0884233
• 摩尔折射率: 137.1031 cm^3
• 极化性: 51.356956 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 1.33
• LOG S: -3.43
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 9