9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764113
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2S/c1-28-14-17-22-18(27-23-17)13-24-10-7-20(8-11-24)6-5-19(26)25(15-20)12-16-4-2-3-9-21-16/h2-4,9H,5-8,10-15H2,1H3
• InChIKey: ZQBKWPDACWCTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21732883
• LogD (pH = 7.4): 1.4729353
• Log P: 1.5748866
• 摩尔折射率: 110.744 cm^3
• 极化性: 42.42453 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.7
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6