(3aR,6aR)-2-cyclohexyl-5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 829287
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(=O)[nH]c(=O)n(c3)C)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C19H26N4O5/c1-21-9-14(15(24)20-18(21)28)16(25)23-8-12-7-22(13-5-3-2-4-6-13)10-19(12,11-23)17(26)27/h9,12-13H,2-8,10-11H2,1H3,(H,26,27)(H,20,24,28)/t12-,19-/m1/s1
• InChIKey: MPYRWEGEYVSBJT-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclohexyl-5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclohexyl-5-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclohexyl-5-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2422752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.080808
• LogD (pH = 7.4): -3.0899744
• Log P: -3.0797622
• 摩尔折射率: 99.2397 cm^3
• 极化性: 38.36122 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.22
• 极化表面积: 115.71 Å^2
• 可自由旋转的化学键: 3