2-(3-methylbutyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 529527
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: n1c(onc1CSC)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H32N4O2S/c1-15(2)6-10-23-14-19(8-5-18(23)24)7-4-9-22(13-19)11-17-20-16(12-26-3)21-25-17/h15H,4-14H2,1-3H3
• InChIKey: QUYUQIOCEIJANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methylbutyl)-8-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-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): 1.4068086
• LogD (pH = 7.4): 2.5602055
• Log P: 2.640805
• 摩尔折射率: 107.0787 cm^3
• 极化性: 41.091705 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7