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

• ChemBase编号: 369040
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(ncs1)C)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1scnc1C
• InChI: InChI=1S/C21H28N4OS/c1-17-19(27-16-23-17)13-24-11-4-8-21(14-24)9-6-20(26)25(15-21)12-7-18-5-2-3-10-22-18/h2-3,5,10,16H,4,6-9,11-15H2,1H3
• InChIKey: CYRLBAWNSAQCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-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): -1.2206519
• LogD (pH = 7.4): 0.57301146
• Log P: 1.7029811
• 摩尔折射率: 107.8257 cm^3
• 极化性: 41.930687 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5