(2S,4S)-4-amino-N-methyl-1-[2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 779535
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN1C(=O)COc2c1cc(C)cc2)N
• InChI: InChI=1S/C17H22N4O4/c1-10-3-4-14-12(5-10)21(16(23)9-25-14)8-15(22)20-7-11(18)6-13(20)17(24)19-2/h3-5,11,13H,6-9,18H2,1-2H3,(H,19,24)/t11-,13-/m0/s1
• InChIKey: RVTGRDLQDTWTDC-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.008067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.431322
• LogD (pH = 7.4): -3.229514
• Log P: -1.4916147
• 摩尔折射率: 89.7476 cm^3
• 极化性: 34.930832 Å^3
• 极化表面积: 104.97 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.89
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3