(2S,4S)-4-amino-1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 603596
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)c2cc3n(c(=O)oc3cc2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C17H22N4O4/c1-9(2)19-15(22)13-7-11(18)8-21(13)16(23)10-4-5-14-12(6-10)20(3)17(24)25-14/h4-6,9,11,13H,7-8,18H2,1-3H3,(H,19,22)/t11-,13-/m0/s1
• InChIKey: FLVNJYYKVARNDO-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.758665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4146817
• LogD (pH = 7.4): -2.2126186
• Log P: -0.4750408
• 摩尔折射率: 90.4845 cm^3
• 极化性: 34.787098 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: -1.8
• LOG S: -1.5
• 极化表面积: 110.57 Å^2
• 可自由旋转的化学键: 3