1'-[(4-methanesulfonylphenyl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 830731
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1ccc(S(=O)(=O)C)cc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1ccc(cc1)S(=O)(=O)C)cccc2
• InChI: InChI=1S/C20H22N2O3S/c1-26(24,25)16-9-7-15(8-10-16)13-22-12-4-11-20(14-22)17-5-2-3-6-18(17)21-19(20)23/h2-3,5-10H,4,11-14H2,1H3,(H,21,23)
• InChIKey: RGWLADSMGNCXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(4-methanesulfonylphenyl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(4-methanesulfonylphenyl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[4-(methylsulfonyl)benzyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55587363
• LogD (pH = 7.4): 1.9674325
• Log P: 2.1348436
• 摩尔折射率: 103.6475 cm^3
• 极化性: 40.04757 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3