(3aR,7aS)-2-[5-(methanesulfonylmethyl)pyridin-2-yl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 332460
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(c2ncc(CS(=O)(=O)C)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O2S/c1-12-3-5-14-9-18(10-15(14)7-12)16-6-4-13(8-17-16)11-21(2,19)20/h3-4,6,8,14-15H,5,7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BRHVQNPOLSKPMJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[5-(methanesulfonylmethyl)pyridin-2-yl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[5-(methanesulfonylmethyl)pyridin-2-yl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 18.480434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86743736
• LogD (pH = 7.4): 1.4831809
• Log P: 1.5031137
• 摩尔折射率: 86.9304 cm^3
• 极化性: 33.296658 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.93
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3