(2S,4R)-4-amino-N-methyl-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 681634
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1c(C)cccc1=O)N
• InChI: InChI=1S/C15H22N4O3/c1-10-4-3-5-13(20)18(10)7-6-14(21)19-9-11(16)8-12(19)15(22)17-2/h3-5,11-12H,6-9,16H2,1-2H3,(H,17,22)/t11-,12+/m1/s1
• InChIKey: PNRCZMYSEDKLKG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.523088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8838053
• LogD (pH = 7.4): -3.6820154
• Log P: -1.9440926
• 摩尔折射率: 84.2259 cm^3
• 极化性: 31.608 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.38
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 4