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

• ChemBase编号: 687274
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)C1CCc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCc2c(CC1)cccc2)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-14(23)21-10-17-11-22(13-20(17,12-21)19(24)25)18-8-6-15-4-2-3-5-16(15)7-9-18/h2-5,17-18H,6-13H2,1H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: HWHZVSPMPUOGEU-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-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-acetyl-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-acetyl-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: 3.503614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0586103
• LogD (pH = 7.4): -1.0550636
• Log P: -1.0550978
• 摩尔折射率: 95.4783 cm^3
• 极化性: 37.020287 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2