(3S,4S)-4-cyclopropyl-1-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 554110
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C(=O)COc2c1cccc2)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H22N2O5/c22-17(20-9-13(12-5-6-12)14(10-20)19(24)25)7-8-21-15-3-1-2-4-16(15)26-11-18(21)23/h1-4,12-14H,5-11H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: ZMMQXMONPFJVLG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8738558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2395365
• LogD (pH = 7.4): -2.8355334
• Log P: 0.3913697
• 摩尔折射率: 91.7865 cm^3
• 极化性: 35.7548 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5