(3aR,6aS)-1-oxo-5-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 733842
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CCC1=C(CCCC1(C)C)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)CCC1=C(C)CCCC1(C)C)C(=O)O
• InChI: InChI=1S/C18H28N2O3/c1-12-5-4-7-17(2,3)13(12)6-8-20-9-14-15(21)19-10-18(14,11-20)16(22)23/h14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t14-,18+/m0/s1
• InChIKey: ZGJJRTYOTQXQNN-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5577471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2652888
• LogD (pH = 7.4): -1.261495
• Log P: -1.2614232
• 摩尔折射率: 89.0129 cm^3
• 极化性: 34.70957 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4