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

• ChemBase编号: 854691
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCN1C(=O)COc2c1cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H26N4O4/c1-12(2)21-19(26)15-9-13(20)10-23(15)17(24)7-8-22-14-5-3-4-6-16(14)27-11-18(22)25/h3-6,12-13,15H,7-11,20H2,1-2H3,(H,21,26)/t13-,15-/m0/s1
• InChIKey: HVAIDQGXACGHPR-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9343526
• LogD (pH = 7.4): -2.7325628
• Log P: -0.99464035
• 摩尔折射率: 98.5732 cm^3
• 极化性: 38.67087 Å^3
• 极化表面积: 104.97 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.36
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5