(2S,4S)-4-amino-1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 848707
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCc1nc2c(nc1OC)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1nc2ccccc2nc1OC)N
• InChI: InChI=1S/C18H23N5O3/c1-20-17(25)15-9-11(19)10-23(15)16(24)8-7-14-18(26-2)22-13-6-4-3-5-12(13)21-14/h3-6,11,15H,7-10,19H2,1-2H3,(H,20,25)/t11-,15-/m0/s1
• InChIKey: WTXHVIYKSLXCJH-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.012849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3493192
• LogD (pH = 7.4): -2.1475246
• Log P: -0.40960184
• 摩尔折射率: 94.3927 cm^3
• 极化性: 38.367245 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.21
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5