(3aR,6aR)-2-cyclopentyl-5-[3-(dimethylamino)pyrazin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 676739
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@]12([C@@H](CN(c3c(nccn3)N(C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1nccnc1N(C)C)C1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-21(2)15-16(20-8-7-19-15)23-10-13-9-22(14-5-3-4-6-14)11-18(13,12-23)17(24)25/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: VUOLJZKNYIBHAG-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[3-(dimethylamino)pyrazin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[3-(dimethylamino)pyrazin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[3-(dimethylamino)-2-pyrazinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2726305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1785601
• LogD (pH = 7.4): -1.17646
• Log P: -1.1764691
• 摩尔折射率: 97.3112 cm^3
• 极化性: 36.47283 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.63
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4