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

• ChemBase编号: 343953
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C12(C(=O)N(CCC2)CCC)CN(Cc2nc(no2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-3-7-19-8-4-5-15(14(19)20)6-9-18(11-15)10-13-16-12(2)17-21-13/h3-11H2,1-2H3
• InChIKey: URNLFQIRMCMVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-propyl-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): -1.0012199
• LogD (pH = 7.4): 0.7287399
• Log P: 1.2521927
• 摩尔折射率: 81.0537 cm^3
• 极化性: 30.604536 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.46
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4