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

• ChemBase编号: 573546
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C21H34N4O3/c1-16(2)12-19-22-18(23-28-19)14-24-9-7-21(8-10-24)6-5-20(26)25(15-21)13-17-4-3-11-27-17/h16-17H,3-15H2,1-2H3
• InChIKey: CCGCSCSNUBCNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(tetrahydrofuran-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): 1.1500144
• LogD (pH = 7.4): 2.0279033
• Log P: 2.0658355
• 摩尔折射率: 108.3615 cm^3
• 极化性: 41.613605 Å^3
• 极化表面积: 71.7 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: 1.63
• LOG S: -3.44
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6