ethyl 4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 695955
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C2)CCOCc2ccccc2)C)CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)CN(CCOCc1ccccc1)CCN2C
• InChI: InChI=1S/C21H33N3O3/c1-3-27-20(25)24-11-9-21(10-12-24)18-23(14-13-22(21)2)15-16-26-17-19-7-5-4-6-8-19/h4-8H,3,9-18H2,1-2H3
• InChIKey: BXVWDGGCTOYIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: ethyl 4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: ethyl 4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1781559
• LogD (pH = 7.4): 0.52078605
• Log P: 1.8683549
• 摩尔折射率: 107.6784 cm^3
• 极化性: 42.135452 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.54
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7