N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 841588
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)ccc2c1c(F)ccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc2c(n1)c(F)ccc2)CC
• InChI: InChI=1S/C20H25FN4O2/c1-4-25(5-2)20(27)17-11-14(12-24(17)3)22-19(26)16-10-9-13-7-6-8-15(21)18(13)23-16/h6-10,14,17H,4-5,11-12H2,1-3H3,(H,22,26)/t14-,17-/m0/s1
• InChIKey: PHZURDWWBJOFBU-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-8-fluoroquinoline-2-carboxamide
• 别名: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-8-fluoroquinoline-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.103558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41162142
• LogD (pH = 7.4): 1.6441871
• Log P: 1.7445805
• 摩尔折射率: 101.3272 cm^3
• 极化性: 39.863995 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5