(2S,4S)-4-amino-1-(2-cyclopropylquinoline-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 339736
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)C2CC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(nc2c1cccc2)C1CC1)N
• InChI: InChI=1S/C19H22N4O2/c1-21-18(24)17-8-12(20)10-23(17)19(25)14-9-16(11-6-7-11)22-15-5-3-2-4-13(14)15/h2-5,9,11-12,17H,6-8,10,20H2,1H3,(H,21,24)/t12-,17-/m0/s1
• InChIKey: GJUXJKWDQRLDMF-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-cyclopropylquinoline-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-cyclopropylquinoline-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-cyclopropylquinolin-4-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.439902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3431153
• LogD (pH = 7.4): -1.1396456
• Log P: 0.5979504
• 摩尔折射率: 93.907 cm^3
• 极化性: 37.549862 Å^3
• 极化表面积: 88.32 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.39
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3