(3aR,6aR)-2-acetyl-5-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 481752
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cnc(nc1)N1CCOCC1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cnc(nc1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H25N5O4/c1-13(24)23-10-15-9-21(11-18(15,12-23)16(25)26)8-14-6-19-17(20-7-14)22-2-4-27-5-3-22/h6-7,15H,2-5,8-12H2,1H3,(H,25,26)/t15-,18-/m1/s1
• InChIKey: LGHVADMBPHETJG-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7903445
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.68639
• LogD (pH = 7.4): -3.7217178
• Log P: -3.686957
• 摩尔折射率: 98.6549 cm^3
• 极化性: 37.310307 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.73
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4