1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 754404
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)17-7-6-16(19(25)22(17)3)18(24)21-20(8-4-5-9-20)14-23-10-12-26-13-11-23/h6-7,15H,4-5,8-14H2,1-3H3,(H,21,24)
• InChIKey: FDSWWIDQZBJDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20131077
• LogD (pH = 7.4): 1.233313
• Log P: 1.4126971
• 摩尔折射率: 103.9463 cm^3
• 极化性: 39.537148 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5