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

• ChemBase编号: 633190
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H26N4O2S/c1-16-23-18(14-28-16)20(27)24-12-7-21(8-13-24)6-2-19(26)25(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3
• InChIKey: SVMMXYPOLAZSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-(2-pyridin-4-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): 1.0026557
• LogD (pH = 7.4): 1.1172152
• Log P: 1.1189513
• 摩尔折射率: 108.5797 cm^3
• 极化性: 41.442375 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: 0.22
• LOG S: -2.3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4