6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 509181
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1cc(C(=O)NC[C@@H]2C[C@@H](CN2)F)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C18H22FN3O/c1-3-12-4-5-17-15(7-12)16(6-11(2)22-17)18(23)21-10-14-8-13(19)9-20-14/h4-7,13-14,20H,3,8-10H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
• InChIKey: UZGCJIQTFPZPFE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86965233
• LogD (pH = 7.4): 0.6555107
• Log P: 2.1391323
• 摩尔折射率: 87.7495 cm^3
• 极化性: 34.827614 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4