(3aR,6aS)-5-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 633587
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c(nc(nc2)C2CC2)C)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cnc(nc1C)C1CC1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-3-21-8-18(17(25)26)9-22(7-13(18)16(21)24)15(23)12-6-19-14(11-4-5-11)20-10(12)2/h6,11,13H,3-5,7-9H2,1-2H3,(H,25,26)/t13-,18+/m0/s1
• InChIKey: OJVIYPHUHVRAPC-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.5302362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1897516
• LogD (pH = 7.4): -3.6221328
• Log P: -0.35991886
• 摩尔折射率: 92.3006 cm^3
• 极化性: 34.825314 Å^3
• 极化表面积: 103.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 103.7 Å^2