4-[2-(benzyloxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 771191
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C12(N(CCN(C1)CCOCc1ccccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCOCc1ccccc1)CCN2C
• InChI: InChI=1S/C20H31N3O2/c1-21-11-10-20(9-8-19(21)24)17-23(13-12-22(20)2)14-15-25-16-18-6-4-3-5-7-18/h3-7H,8-17H2,1-2H3
• InChIKey: CIQGWDKJPMKTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(benzyloxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(benzyloxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.943273
• LogD (pH = 7.4): -0.32096067
• Log P: 1.230824
• 摩尔折射率: 101.3051 cm^3
• 极化性: 39.604935 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5