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

• ChemBase编号: 577825
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1cc(c(cc1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H24ClN3O4/c1-20(2)17(25)22-9-13-8-21(10-18(13,11-22)16(23)24)7-12-4-5-15(26-3)14(19)6-12/h4-6,13H,7-11H2,1-3H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: MGIZTMAUHOCSOX-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-chloro-4-methoxybenzyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.157617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7680357
• LogD (pH = 7.4): -1.8068504
• Log P: -1.7681028
• 摩尔折射率: 98.2796 cm^3
• 极化性: 37.993797 Å^3
• 极化表面积: 73.32 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: -3.7
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4