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

• ChemBase编号: 330581
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)Cc2cc3NC(=O)COc3cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc2c(c1)NC(=O)CO2)N
• InChI: InChI=1S/C17H22N4O4/c1-2-19-17(24)13-7-11(18)8-21(13)16(23)6-10-3-4-14-12(5-10)20-15(22)9-25-14/h3-5,11,13H,2,6-9,18H2,1H3,(H,19,24)(H,20,22)/t11-,13-/m0/s1
• InChIKey: POMYLHHIHLHLAM-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.595427
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.292223
• LogD (pH = 7.4): -3.0903862
• Log P: -1.3525292
• 摩尔折射率: 91.5621 cm^3
• 极化性: 35.002728 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.73
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 4