(3aS,6aS)-2-cyclohexyl-5-{[methyl(phenyl)carbamoyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 613602
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)CC(=O)N(c1ccccc1)C)C(=O)O
• Canonical SMILES: CN(c1ccccc1)C(=O)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C22H31N3O3/c1-23(18-8-4-2-5-9-18)20(26)14-24-12-17-13-25(19-10-6-3-7-11-19)16-22(17,15-24)21(27)28/h2,4-5,8-9,17,19H,3,6-7,10-16H2,1H3,(H,27,28)/t17-,22-/m0/s1
• InChIKey: ORQDOUYTMFUHSZ-JTSKRJEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.697774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6964746
• LogD (pH = 7.4): -0.7536072
• Log P: -0.7096618
• 摩尔折射率: 108.1497 cm^3
• 极化性: 42.368706 Å^3
• 极化表面积: 64.09 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: 3.42
• LOG S: -4.93
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5