(3aS,6aS)-5-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 750656
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(=O)n2c(cc(n2)C)[nH]1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C(=O)O
• InChI: InChI=1S/C18H21N5O4/c1-3-4-22-10-18(17(26)27)9-21(8-13(18)16(22)25)7-12-6-15(24)23-14(19-12)5-11(2)20-23/h3,5-6,13,19H,1,4,7-10H2,2H3,(H,26,27)/t13-,18-/m0/s1
• InChIKey: DNBFBUCRWXIDRF-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.3
• 极化表面积: 111.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.8531983
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.300238
• LogD (pH = 7.4): -3.3299038
• Log P: -3.3005638
• 摩尔折射率: 99.0135 cm^3
• 极化性: 36.546757 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5