(3aR,6aR)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 425983
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@]12([C@@H](CN(c3c4c(ncn3)CCC4)C1)CN(C2)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc2c1CCC2)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-25-7-3-6-21-8-13-9-22(11-18(13,10-21)17(23)24)16-14-4-2-5-15(14)19-12-20-16/h12-13H,2-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: QETKITMAYARYJL-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-(3-methoxypropyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.103422
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.108591
• LogD (pH = 7.4): -1.833089
• Log P: -1.8327624
• 摩尔折射率: 95.5003 cm^3
• 极化性: 35.886242 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.62
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6