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

• ChemBase编号: 686201
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1c2n(nc1)c(cc(n2)C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnn2c1nc(C)cc2C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-4-22-10-18(17(25)26)9-21(8-14(18)16(22)24)7-13-6-19-23-12(3)5-11(2)20-15(13)23/h5-6,14H,4,7-10H2,1-3H3,(H,25,26)/t14-,18-/m0/s1
• InChIKey: GPIQGMMWAQDELL-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7376266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.851321
• LogD (pH = 7.4): -2.866613
• Log P: -2.8513436
• 摩尔折射率: 106.1489 cm^3
• 极化性: 36.175995 Å^3
• 极化表面积: 91.04 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4