(3aR,7aS)-2-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 432359
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(N2C[C@H]3[C@@H](C2)CC=CC3)c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)N1C[C@@H]2[C@H](C1)CC=CC2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N3O2S/c1-10-15-7-13(20(2,18)19)14(16-10)17-8-11-5-3-4-6-12(11)9-17/h3-4,7,11-12H,5-6,8-9H2,1-2H3/t11-,12+
• InChIKey: JDJPERYRQUZVTB-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 19.545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4483744
• LogD (pH = 7.4): 1.4486084
• Log P: 1.4486114
• 摩尔折射率: 81.093 cm^3
• 极化性: 30.480444 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -3.95
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2