N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 519564
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCO)C(=O)NCC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N4O4/c1-2-20-19(27)16-9-12(11-23(16)7-8-24)22-18(26)15-10-21-17(25)14-6-4-3-5-13(14)15/h3-6,10,12,16,24H,2,7-9,11H2,1H3,(H,20,27)(H,21,25)(H,22,26)/t12-,16-/m0/s1
• InChIKey: SKVJJYQUFUKAFA-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.588165
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1998942
• LogD (pH = 7.4): -1.0979011
• Log P: -1.0277243
• 摩尔折射率: 100.3293 cm^3
• 极化性: 38.23295 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.81
• LOG S: -2.53
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 6