(2S)-1-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 673216
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c1(C(=O)N2[C@H](C(=O)O)CCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C17H16N2O4/c20-15-11-4-1-3-10-6-8-18(14(10)11)9-12(15)16(21)19-7-2-5-13(19)17(22)23/h1,3-4,9,13H,2,5-8H2,(H,22,23)/t13-/m0/s1
• InChIKey: MSLYVJIVQOXMGP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}pyrrolidine-2-carboxylic acid
• 别名: (2S)-1-[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5657036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77929896
• LogD (pH = 7.4): -2.2055664
• Log P: 1.1491405
• 摩尔折射率: 83.6239 cm^3
• 极化性: 31.045746 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.48
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 2