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

• ChemBase编号: 575380
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H18N2O5/c20-15-8-24-14-5-10(3-4-13(14)18-15)16(21)19-6-11(9-1-2-9)12(7-19)17(22)23/h3-5,9,11-12H,1-2,6-8H2,(H,18,20)(H,22,23)/t11-,12+/m0/s1
• InChIKey: RJSPCVNHMMYIDP-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.671703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3562607
• LogD (pH = 7.4): -2.846811
• Log P: 0.4698905
• 摩尔折射率: 85.1428 cm^3
• 极化性: 31.892004 Å^3
• 极化表面积: 95.94 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: 0.24
• LOG S: -3.12
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3