7-(cyclobutylmethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 325907
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2nc(no2)CCOC)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H30N4O3/c1-25-11-6-16-20-17(26-21-16)13-22-10-8-19(14-22)7-3-9-23(18(19)24)12-15-4-2-5-15/h15H,2-14H2,1H3
• InChIKey: HBGRZEUVIKUZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6626784
• LogD (pH = 7.4): 1.0542243
• Log P: 1.5441087
• 摩尔折射率: 99.4769 cm^3
• 极化性: 37.94315 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.32
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7