(2R,6R)-4-(4-chlorobenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 626014
• 分子式: C19H16ClNO4
• 平均质量: 357.78764
• 单一同位素质量: 357.07678568
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)Cl)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H16ClNO4/c20-13-7-5-12(6-8-13)17(22)21-9-15-14-3-1-2-4-16(14)25-11-19(15,10-21)18(23)24/h1-8,15H,9-11H2,(H,23,24)/t15-,19-/m1/s1
• InChIKey: MVAPLQIPJSEQJH-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(4-chlorobenzoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(4-chlorobenzoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(4-chlorobenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8165889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.108476
• LogD (pH = 7.4): -0.46003094
• Log P: 2.7946582
• 摩尔折射率: 92.4057 cm^3
• 极化性: 35.45556 Å^3
• 极化表面积: 66.84 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: 2.98
• LOG S: -4.35
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2