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

• ChemBase编号: 845852
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(c(c1)OCC)OCC)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CCOc1cc(CN2C[C@H]3[C@@](C2)(CN(C3)C)C(=O)O)c(cc1OCC)Cl
• InChI: InChI=1S/C19H27ClN2O4/c1-4-25-16-6-13(15(20)7-17(16)26-5-2)8-22-10-14-9-21(3)11-19(14,12-22)18(23)24/h6-7,14H,4-5,8-12H2,1-3H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: CGVYUOATFSXIIE-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.134201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7086473
• LogD (pH = 7.4): -0.62463474
• Log P: -0.5781517
• 摩尔折射率: 101.4987 cm^3
• 极化性: 39.626564 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7