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

• ChemBase编号: 317934
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C22H34N4O3/c27-20-7-8-22(16-26(20)14-18-6-3-13-28-18)9-11-25(12-10-22)15-19-23-21(29-24-19)17-4-1-2-5-17/h17-18H,1-16H2
• InChIKey: ZAGWWDYRFOXCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopentyl-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-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopentyl-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): 1.3631207
• LogD (pH = 7.4): 2.2096186
• Log P: 2.244371
• 摩尔折射率: 111.1862 cm^3
• 极化性: 42.72884 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: 1.72
• LOG S: -3.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5