(3aR,6aR)-2-(3-chloro-4-methoxybenzoyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 403935
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c(cc1)OC)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H19ClN2O4/c1-18-6-11-7-19(9-16(11,8-18)15(21)22)14(20)10-3-4-13(23-2)12(17)5-10/h3-5,11H,6-9H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
• InChIKey: CKQQOGFZWKRWML-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-chloro-4-methoxybenzoyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-chloro-4-methoxybenzoyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-chloro-4-methoxybenzoyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7839315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7568563
• LogD (pH = 7.4): -1.7600083
• Log P: -1.7564892
• 摩尔折射率: 85.8674 cm^3
• 极化性: 32.976746 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3