(3aS,6aS)-2-cyclopropanecarbonyl-5-[(2-methoxyphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 474502
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C(=O)Nc1c(OC)cccc1)C2)C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-27-15-5-3-2-4-14(15)20-18(26)22-9-13-8-21(16(23)12-6-7-12)10-19(13,11-22)17(24)25/h2-5,12-13H,6-11H2,1H3,(H,20,26)(H,24,25)/t13-,19-/m0/s1
• InChIKey: OLMKYUWBEYVMIN-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopropanecarbonyl-5-[(2-methoxyphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopropanecarbonyl-5-[(2-methoxyphenyl)carbamoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-{[(2-methoxyphenyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8226457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2496954
• LogD (pH = 7.4): -2.8212092
• Log P: 0.4306492
• 摩尔折射率: 97.1943 cm^3
• 极化性: 36.912807 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 1.6
• LOG S: -3.29
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4