N-methyl-5-[1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 755974
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC)cc3)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H19N3O3S/c1-21-19(25)17-9-8-16(27-17)15-7-4-10-23(15)20(26)14-11-22-18(24)13-6-3-2-5-12(13)14/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3,(H,21,25)(H,22,24)
• InChIKey: RKEAFQJJJHZUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-[1-(1-oxo-2H-isoquinoline-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.57862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7654004
• LogD (pH = 7.4): 1.7653757
• Log P: 1.7654012
• 摩尔折射率: 103.5235 cm^3
• 极化性: 38.60528 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.62
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3