8-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 817302
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(noc1C)CCNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1noc(n1)C)CCN(CC2)C
• InChI: InChI=1S/C18H31N5O2/c1-4-9-23-13-18(6-10-22(3)11-7-18)12-15(23)17(24)19-8-5-16-20-14(2)25-21-16/h15H,4-13H2,1-3H3,(H,19,24)
• InChIKey: ZEVPDGQPIUTIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.547171
• LogD (pH = 7.4): -2.7640867
• Log P: 1.0090232
• 摩尔折射率: 98.6246 cm^3
• 极化性: 37.641903 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.35
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6