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

• ChemBase编号: 787171
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C1(=O)C2(CN(Cc3nc(no3)C(C)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1onc(n1)C(C)C)C1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-14(2)17-20-16(26-21-17)12-22-9-7-19(13-22)6-3-8-23(18(19)24)15-4-10-25-11-5-15/h14-15H,3-13H2,1-2H3
• InChIKey: MYQDUDXKQWQFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-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): -0.63826716
• LogD (pH = 7.4): 1.0600888
• Log P: 1.5090609
• 摩尔折射率: 99.458 cm^3
• 极化性: 37.943264 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.94
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4