(2S,4S)-4-amino-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 537860
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2cc(C)cc(c2[nH]c1=O)C)N
• InChI: InChI=1S/C18H24N4O2/c1-10-4-11(2)16-12(5-10)6-13(17(23)21-16)8-22-9-14(19)7-15(22)18(24)20-3/h4-6,14-15H,7-9,19H2,1-3H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: SPXNPWYJFLWZCV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.002984
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3971775
• LogD (pH = 7.4): -1.2359353
• Log P: 0.7054021
• 摩尔折射率: 96.2854 cm^3
• 极化性: 36.10301 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 0.2
• LOG S: -3.08
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3