N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 669835
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: Cc1nc2ccc(cc2cc1C(=O)NC[C@H]1CNC[C@@H]1CO)C
• InChI: InChI=1S/C18H23N3O2/c1-11-3-4-17-13(5-11)6-16(12(2)21-17)18(23)20-9-14-7-19-8-15(14)10-22/h3-6,14-15,19,22H,7-10H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: WUOPPKCSFCDTRG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylquinoline-3-carboxamide
• 别名: N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.602899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7324362
• LogD (pH = 7.4): -2.4771442
• Log P: 0.5212063
• 摩尔折射率: 90.1632 cm^3
• 极化性: 35.77566 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.22
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4