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

• ChemBase编号: 521560
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cc(OC)ccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-27-18-8-4-5-15(9-18)10-19(24)23-12-16-11-22(17-6-2-3-7-17)13-21(16,14-23)20(25)26/h4-5,8-9,16-17H,2-3,6-7,10-14H2,1H3,(H,25,26)/t16-,21-/m0/s1
• InChIKey: WWFHBWOVUXMYIZ-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.206422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0273802
• LogD (pH = 7.4): -1.0256227
• Log P: -1.0256282
• 摩尔折射率: 101.5272 cm^3
• 极化性: 39.700165 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5