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

• ChemBase编号: 635788
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)c(ncs1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)c1scnc1C
• InChI: InChI=1S/C21H26N4O2S/c1-16-19(28-15-23-16)20(27)24-11-7-21(8-12-24)6-4-18(26)25(14-21)10-5-17-3-2-9-22-13-17/h2-3,9,13,15H,4-8,10-12,14H2,1H3
• InChIKey: RXEIAXOQLZQNNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7829511
• LogD (pH = 7.4): 0.87254035
• Log P: 0.8738459
• 摩尔折射率: 108.8866 cm^3
• 极化性: 41.44481 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4