6-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 405155
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: Cc1cc(C(=O)N[C@@H]2CNC[C@H]2O)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C17H21N3O2/c1-3-11-4-5-14-12(7-11)13(6-10(2)19-14)17(22)20-15-8-18-9-16(15)21/h4-7,15-16,18,21H,3,8-9H2,1-2H3,(H,20,22)/t15-,16-/m1/s1
• InChIKey: MAIPQFXLXDNKOZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.14894
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0123622
• LogD (pH = 7.4): -1.0533261
• Log P: 1.1880808
• 摩尔折射率: 84.5762 cm^3
• 极化性: 33.93254 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.35
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3