(3aS,6aS)-2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 448703
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnc(nc1)c1occc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(nc1)c1ccco1)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-26-6-4-22-10-15-11-23(13-19(15,12-22)18(24)25)9-14-7-20-17(21-8-14)16-3-2-5-27-16/h2-3,5,7-8,15H,4,6,9-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: QZNULVIWQXYUQK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[2-(2-furyl)pyrimidin-5-yl]methyl}-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4863894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.011119
• LogD (pH = 7.4): -2.5274289
• Log P: -2.3605745
• 摩尔折射率: 109.7801 cm^3
• 极化性: 38.775074 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.25
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7