8-(2-methyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 480649
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O2S/c1-15-22-11-17(27-15)19(26)23-10-2-6-20(13-23)7-3-18(25)24(14-20)12-16-4-8-21-9-5-16/h4-5,8-9,11H,2-3,6-7,10,12-14H2,1H3
• InChIKey: HEMAGQVMTLKCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-methyl-1,3-thiazol-5-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): 0.6230604
• LogD (pH = 7.4): 0.7311655
• Log P: 0.73278666
• 摩尔折射率: 103.8268 cm^3
• 极化性: 39.610363 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