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

• ChemBase编号: 515484
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C12(N(CCN(C1)CCc1c3c(ccc1)cccc3)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)CCc1cccc2c1cccc2
• InChI: InChI=1S/C23H31N3O/c1-24-15-13-23(12-10-22(24)27)18-26(17-16-25(23)2)14-11-20-8-5-7-19-6-3-4-9-21(19)20/h3-9H,10-18H2,1-2H3
• InChIKey: LQNGCRVWFXGWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79000884
• LogD (pH = 7.4): 0.62181926
• Log P: 2.5559375
• 摩尔折射率: 111.4668 cm^3
• 极化性: 44.570644 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3