(3aR,6aR)-2-(2-cyclohexylacetyl)-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 852592
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CC1CCCCC1)CN(C2)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H32N2O4/c1-25-9-5-8-20-11-16-12-21(14-19(16,13-20)18(23)24)17(22)10-15-6-3-2-4-7-15/h15-16H,2-14H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: MHVRQSNPWKGEQN-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5146363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7451305
• LogD (pH = 7.4): -1.7426643
• Log P: -1.7420073
• 摩尔折射率: 95.6151 cm^3
• 极化性: 37.504585 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7