4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 413652
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C12(N(CCN(C1)CCOc1cc(c(cc1)C)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCOc1ccc(c(c1)C)C)CCN2C
• InChI: InChI=1S/C23H35N3O2/c1-5-11-26-12-10-23(9-8-22(26)27)18-25(14-13-24(23)4)15-16-28-21-7-6-19(2)20(3)17-21/h5-7,17H,1,8-16,18H2,2-4H3
• InChIKey: APYYVFOWSVFFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-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): -0.19470659
• LogD (pH = 7.4): 1.4456139
• Log P: 2.9554687
• 摩尔折射率: 115.4463 cm^3
• 极化性: 44.729393 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.84
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6