methyl 9-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 771739
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1C)CN(C1CCC2(CCN(C(=O)OC)CC2)CC1)C
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-13-18-15(19-24-13)12-20(2)14-4-6-17(7-5-14)8-10-21(11-9-17)16(22)23-3/h14H,4-12H2,1-3H3
• InChIKey: CRLAXAKQENEFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4151923
• LogD (pH = 7.4): 1.782174
• Log P: 1.9285545
• 摩尔折射率: 91.6258 cm^3
• 极化性: 34.994778 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: 1.34
• LOG S: -1.79
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4