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

• ChemBase编号: 596960
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnc(nc1)c1ncccc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(nc1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C20H25N5O3/c1-28-7-6-24-11-16-12-25(14-20(16,13-24)19(26)27)10-15-8-22-18(23-9-15)17-4-2-3-5-21-17/h2-5,8-9,16H,6-7,10-14H2,1H3,(H,26,27)/t16-,20-/m1/s1
• InChIKey: LELPOWWWXCEEQP-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5352592
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.926126
• LogD (pH = 7.4): -2.4346979
• Log P: -2.2625961
• 摩尔折射率: 114.8603 cm^3
• 极化性: 40.98694 Å^3
• 极化表面积: 91.68 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: 0.44
• LOG S: -4.44
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7