9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 753933
• 分子式: C19H24N6O2S
• 平均质量: 400.49786
• 单一同位素质量: 400.16814504
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)c(nns1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C19H24N6O2S/c1-13-9-21-15(10-20-13)11-25-12-19(4-3-16(25)26)5-7-24(8-6-19)18(27)17-14(2)22-23-28-17/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: PUECLOPHGPIWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.48971626
• LogD (pH = 7.4): -0.48970106
• Log P: -0.48970088
• 摩尔折射率: 105.1336 cm^3
• 极化性: 39.69658 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.81
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3