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

• ChemBase编号: 835243
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccc(c3)Cl)OC)C1)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(Cl)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c1-3-19-7-11-8-20(10-17(11,9-19)16(22)23)15(21)13-6-12(18)4-5-14(13)24-2/h4-6,11H,3,7-10H2,1-2H3,(H,22,23)/t11-,17-/m1/s1
• InChIKey: FCKJLHOMYYNZJO-PIGZYNQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0079072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4004878
• LogD (pH = 7.4): -1.401689
• Log P: -1.3997605
• 摩尔折射率: 90.616 cm^3
• 极化性: 34.781483 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.01
• LOG S: -3.49
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4