(2S,4R)-4-amino-1-(4-amino-6-fluoroquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 314706
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: N1(C(=O)c2c(c3c(nc2)ccc(c3)F)N)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc2c(c1N)cc(cc2)F)N
• InChI: InChI=1S/C16H18FN5O2/c1-20-15(23)13-5-9(18)7-22(13)16(24)11-6-21-12-3-2-8(17)4-10(12)14(11)19/h2-4,6,9,13H,5,7,18H2,1H3,(H2,19,21)(H,20,23)/t9-,13+/m1/s1
• InChIKey: OUWOWLWSVQGWDR-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-amino-6-fluoroquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-amino-6-fluoroquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(4-amino-6-fluoroquinolin-3-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.561618
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.912851
• LogD (pH = 7.4): -2.1071806
• Log P: -0.34944
• 摩尔折射率: 86.8331 cm^3
• 极化性: 33.652225 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.47
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 2