1'-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 855595
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-16(13(2)21(3)20-12)26(24,25)22-10-6-9-18(11-22)14-7-4-5-8-15(14)19-17(18)23/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,23)
• InChIKey: LFGGNLNTGOOKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(trimethylpyrazol-4-ylsulfonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.177621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1651797
• LogD (pH = 7.4): 1.1653104
• Log P: 1.1653128
• 摩尔折射率: 111.6971 cm^3
• 极化性: 38.13156 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1