(3aR,6aR)-2-cyclopropanecarbonyl-5-(2,2-dimethylpent-4-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 377821
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)CC(CC=C)(C)C)C(=O)O
• Canonical SMILES: C=CCC(CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-4-7-17(2,3)10-19-8-14-9-20(15(21)13-5-6-13)12-18(14,11-19)16(22)23/h4,13-14H,1,5-12H2,2-3H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: JWLSOQFLQAWXHS-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.650837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0745566
• LogD (pH = 7.4): -1.069939
• Log P: -1.0698041
• 摩尔折射率: 88.7165 cm^3
• 极化性: 34.70957 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6