(3aR,6aR)-2-methanesulfonyl-5-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 405624
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C1CCc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C1CCc2c(CC1)cccc2
• InChI: InChI=1S/C19H26N2O4S/c1-26(24,25)21-11-16-10-20(12-19(16,13-21)18(22)23)17-8-6-14-4-2-3-5-15(14)7-9-17/h2-5,16-17H,6-13H2,1H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: HOJHPISRNPMJSY-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(methylsulfonyl)-5-(6,7,8,9-tetrahydro-5H-benzocyclohepten-7-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1907794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5617139
• LogD (pH = 7.4): -1.5600675
• Log P: -1.5600429
• 摩尔折射率: 99.0793 cm^3
• 极化性: 39.309174 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.23
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2