8-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 564595
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(nc(sc1)C)C(=O)N1CC2(CN(C(=O)CC2)Cc2ccncc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O2S/c1-15-22-17(12-27-15)19(26)23-10-2-6-20(13-23)7-3-18(25)24(14-20)11-16-4-8-21-9-5-16/h4-5,8-9,12H,2-3,6-7,10-11,13-14H2,1H3
• InChIKey: MCSWBXQTLFXKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,8-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): 0.8765907
• LogD (pH = 7.4): 0.9845779
• Log P: 0.9861976
• 摩尔折射率: 103.6707 cm^3
• 极化性: 39.605606 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -1.84
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3