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

• ChemBase编号: 684993
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)c(nns1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H25N5O2S/c1-15-18(28-23-22-15)19(27)24-12-8-20(9-13-24)7-5-17(26)25(14-20)11-6-16-4-2-3-10-21-16/h2-4,10H,5-9,11-14H2,1H3
• InChIKey: XDPJVIRNJMBLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-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): 0.7896409
• LogD (pH = 7.4): 0.8330297
• Log P: 0.8336141
• 摩尔折射率: 107.3984 cm^3
• 极化性: 40.627266 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.13
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4