(3aR,6aR)-2-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 776694
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1n(cnc1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H26N6O2/c27-18(28)20-12-24(11-17-8-21-14-26(17)16-4-1-2-5-16)9-15(20)10-25(13-20)19-22-6-3-7-23-19/h3,6-8,14-16H,1-2,4-5,9-13H2,(H,27,28)/t15-,20-/m1/s1
• InChIKey: KKMHYVUCTNEPQP-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(3-cyclopentylimidazol-4-yl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4693577
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5543367
• LogD (pH = 7.4): -1.3240414
• Log P: -1.3112271
• 摩尔折射率: 105.5213 cm^3
• 极化性: 39.826992 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.34
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5