(3aR,6aR)-2-(cyclobutylmethyl)-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 447025
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc3c(cc1)cccc3)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc2c(c1)cccc2)CC1CCC1
• InChI: InChI=1S/C23H26N2O3/c26-21(19-9-8-17-6-1-2-7-18(17)10-19)25-13-20-12-24(11-16-4-3-5-16)14-23(20,15-25)22(27)28/h1-2,6-10,16,20H,3-5,11-15H2,(H,27,28)/t20-,23-/m1/s1
• InChIKey: XXGXIAIUADGGIQ-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(naphthalene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-(2-naphthoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.360381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009372924
• LogD (pH = 7.4): 0.011500058
• Log P: 0.011720815
• 摩尔折射率: 107.5926 cm^3
• 极化性: 42.61439 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.0
• LOG S: -4.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4