(3S,4S)-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 833172
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C17H20N2O5/c1-2-3-11-7-19(8-12(11)17(22)23)16(21)10-4-5-13-14(6-10)24-9-15(20)18-13/h4-6,11-12H,2-3,7-9H2,1H3,(H,18,20)(H,22,23)/t11-,12-/m1/s1
• InChIKey: LXCZCLBPHLGTFR-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7743645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6358007
• LogD (pH = 7.4): -2.1828504
• Log P: 1.091166
• 摩尔折射率: 86.9974 cm^3
• 极化性: 32.601776 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.94
• LOG S: -2.43
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4