butyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 455296
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: N1(C(=O)OCCCC)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C14H26N2O2/c1-3-4-11-18-13(17)16-9-6-14(7-10-16)5-8-15(2)12-14/h3-12H2,1-2H3
• InChIKey: WSWXBIGIDBMZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: butyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: butyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6215297
• LogD (pH = 7.4): -0.30313247
• Log P: 1.7521288
• 摩尔折射率: 72.6921 cm^3
• 极化性: 28.48516 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4