(3aS,6aS)-2-(cyclopropylmethyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 710766
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(c1nc(nc(n3nccc3)c1)C)C2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1nc(C)nc(c1)n1cccn1)C(=O)O
• InChI: InChI=1S/C19H22N6O3/c1-12-21-15(7-16(22-12)25-6-2-5-20-25)23-9-14-17(26)24(8-13-3-4-13)11-19(14,10-23)18(27)28/h2,5-7,13-14H,3-4,8-11H2,1H3,(H,27,28)/t14-,19-/m0/s1
• InChIKey: XPFRIVBIRYEDDC-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7173507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.089941
• LogD (pH = 7.4): -1.6928241
• Log P: -1.0724024
• 摩尔折射率: 102.0488 cm^3
• 极化性: 37.73645 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.93
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5