(3aS,6aS)-2-cyclopentanecarbonyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 319873
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)c1cc(ncn1)COC)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-27-9-15-6-16(21-12-20-15)22-7-14-8-23(11-19(14,10-22)18(25)26)17(24)13-4-2-3-5-13/h6,12-14H,2-5,7-11H2,1H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: XWARWXZMQJHESI-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[6-(methoxymethyl)pyrimidin-4-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.53954
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.884586
• LogD (pH = 7.4): -2.415188
• Log P: 0.14673802
• 摩尔折射率: 99.0513 cm^3
• 极化性: 37.60489 Å^3
• 极化表面积: 95.86 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: 0.25
• LOG S: -3.45
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5