2-(3-methoxypropyl)-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 533114
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(onc1CN1CCC2(CN(C(=O)C2)CCCOC)CC1)C1OCCC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H30N4O4/c1-25-10-3-7-23-14-19(12-17(23)24)5-8-22(9-6-19)13-16-20-18(27-21-16)15-4-2-11-26-15/h15H,2-14H2,1H3
• InChIKey: GFKUQUKJZZJGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.42954645
• LogD (pH = 7.4): 0.20707822
• Log P: 0.2259432
• 摩尔折射率: 101.3779 cm^3
• 极化性: 38.742607 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.17
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7