8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 519478
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ncccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H25N5O2S/c1-15-18(28-23-22-15)19(27)25-11-4-8-20(14-25)9-6-17(26)24(13-20)12-7-16-5-2-3-10-21-16/h2-3,5,10H,4,6-9,11-14H2,1H3
• InChIKey: PZBUVEFMYNYQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,8-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): 0.94554836
• LogD (pH = 7.4): 0.98893714
• Log P: 0.98952156
• 摩尔折射率: 107.2444 cm^3
• 极化性: 40.62727 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: 0.5
• LOG S: -1.24
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4