6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 647771
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H25N3O2/c1-4-13-5-6-18-16(8-13)17(7-12(2)20-18)19(24)21-14-9-15(11-23)22(3)10-14/h5-8,14-15,23H,4,9-11H2,1-3H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: JLNXRTABDYLLCC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8845415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8201558
• LogD (pH = 7.4): 0.94578207
• Log P: 1.6310885
• 摩尔折射率: 94.7363 cm^3
• 极化性: 37.620827 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.23
• LOG S: -3.49
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4