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

• ChemBase编号: 745123
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)C/C(=C\CC(C)C)/c1ccccc1)C(=O)O
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)8-9-16(15-6-4-3-5-7-15)10-22-11-17-18(23)21-12-20(17,13-22)19(24)25/h3-7,9,14,17H,8,10-13H2,1-2H3,(H,21,23)(H,24,25)/b16-9+/t17-,20+/m0/s1
• InChIKey: AMHJXLCFYOQABW-SUBYSVKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2541127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35847908
• LogD (pH = 7.4): -0.3600488
• Log P: -0.35718423
• 摩尔折射率: 97.398 cm^3
• 极化性: 37.72789 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6