1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 464762
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: N1(C(=O)Cc2ccc(S(=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)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23NO3S/c1-13-3-6-15-11-19(12-16(15)9-13)18(20)10-14-4-7-17(8-5-14)23(2,21)22/h3-5,7-8,15-16H,6,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HCZHVIIFSWOJTB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-{[4-(methylsulfonyl)phenyl]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5343063
• LogD (pH = 7.4): 1.5343063
• Log P: 1.5343063
• 摩尔折射率: 92.2674 cm^3
• 极化性: 36.070175 Å^3
• 极化表面积: 54.45 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: 2.02
• LOG S: -3.36
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3