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

• ChemBase编号: 782900
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(=O)C2(CN(Cc3nonc3C)CC2)CCCN1C(C)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1nonc1C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-7-4-5-15(14(19)20)6-8-18(10-15)9-13-12(3)16-21-17-13/h11H,4-10H2,1-3H3
• InChIKey: LHUFXAOCEXYZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9017301
• LogD (pH = 7.4): -0.15668933
• Log P: 0.44162193
• 摩尔折射率: 80.8209 cm^3
• 极化性: 30.608686 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3