N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase编号: 613934
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNC(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C19H25N3O2/c1-11-4-12(2)18-16(6-13(3)22-17(18)5-11)19(24)21-9-14-7-20-8-15(14)10-23/h4-6,14-15,20,23H,7-10H2,1-3H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: UFBHLSTUOQRVOF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,5,7-trimethylquinoline-4-carboxamide
• 别名: N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.974688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2332664
• LogD (pH = 7.4): -1.9639136
• Log P: 1.0346277
• 摩尔折射率: 95.2044 cm^3
• 极化性: 37.54185 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: 1.7
• LOG S: -3.04
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4