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

• ChemBase编号: 702806
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)c(nns1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-14-17(27-22-21-14)18(26)23-10-6-19(7-11-23)5-2-16(25)24(13-19)12-15-3-8-20-9-4-15/h3-4,8-9H,2,5-7,10-13H2,1H3
• InChIKey: GRYFWFXGEHGMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40552542
• LogD (pH = 7.4): 0.51350987
• Log P: 0.5151295
• 摩尔折射率: 103.2212 cm^3
• 极化性: 38.792828 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.87
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3