N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 377722
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C16H22FN3O2/c1-20-14-5-3-2-4-10(14)6-13(16(20)22)15(21)19-9-12-7-11(17)8-18-12/h6,11-12,18H,2-5,7-9H2,1H3,(H,19,21)/t11-,12-/m0/s1
• InChIKey: SPMOZCVMZBUCQU-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.90828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.965438
• LogD (pH = 7.4): -1.4456798
• Log P: 0.03786893
• 摩尔折射率: 82.7205 cm^3
• 极化性: 31.206192 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.83
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3