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

• ChemBase编号: 619219
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(noc1CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)19-21-17(27-22-19)13-23-9-7-20(8-10-23)6-5-18(25)24(14-20)12-16-4-3-11-26-16/h15-16H,3-14H2,1-2H3
• InChIKey: JZGUZKDBPRPKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-isopropyl-1,2,4-oxadiazol-5-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): 0.3166474
• LogD (pH = 7.4): 1.7142814
• Log P: 1.8743268
• 摩尔折射率: 103.7864 cm^3
• 极化性: 39.777687 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5