(3aS,6aS)-2-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-5-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 358184
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1c(=O)[nH]c(=O)cc1)CN(C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCn1ccc(=O)[nH]c1=O)C(=O)O)C
• InChI: InChI=1S/C18H26N4O5/c1-12(2)7-20-8-13-9-22(11-18(13,10-20)16(25)26)15(24)4-6-21-5-3-14(23)19-17(21)27/h3,5,12-13H,4,6-11H2,1-2H3,(H,25,26)(H,19,23,27)/t13-,18-/m0/s1
• InChIKey: IZLZAGZIHIBLJZ-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-5-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-5-(2-methylpropyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]-5-isobutylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3132167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5081503
• LogD (pH = 7.4): -3.508173
• Log P: -3.5066187
• 摩尔折射率: 96.6794 cm^3
• 极化性: 37.244953 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.19
• 极化表面积: 115.71 Å^2
• 可自由旋转的化学键: 6