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

• ChemBase编号: 722767
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: n1c(onc1CSC)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H30N4O2S/c1-26-13-16-20-17(25-21-16)12-22-10-8-19(9-11-22)7-6-18(24)23(14-19)15-4-2-3-5-15/h15H,2-14H2,1H3
• InChIKey: FDKXKHBYGFXAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-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): 0.8601956
• LogD (pH = 7.4): 2.098242
• Log P: 2.1999645
• 摩尔折射率: 105.2237 cm^3
• 极化性: 40.369377 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5