1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 442056
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(nns1)CC)CCC2
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-13-15(25-20-19-13)16(23)22-10-6-9-18(11-22)12-7-4-5-8-14(12)21(2)17(18)24/h4-5,7-8H,3,6,9-11H2,1-2H3
• InChIKey: ZUBWBJLUUGVXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0682797
• LogD (pH = 7.4): 2.0682797
• Log P: 2.0682797
• 摩尔折射率: 96.3894 cm^3
• 极化性: 35.979877 Å^3
• 极化表面积: 66.4 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: 1.81
• LOG S: -3.35
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2