1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(4-ethylphenyl)propan-1-one

• ChemBase编号: 861863
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C12(N(CCCN(C(=O)CCc3ccc(cc3)CC)C1)C)CCN(CC2)C
• Canonical SMILES: CCc1ccc(cc1)CCC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C22H35N3O/c1-4-19-6-8-20(9-7-19)10-11-21(26)25-15-5-14-24(3)22(18-25)12-16-23(2)17-13-22/h6-9H,4-5,10-18H2,1-3H3
• InChIKey: ROQZTQCVZPWCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(4-ethylphenyl)propan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(4-ethylphenyl)propan-1-one
• 别名: 11-[3-(4-ethylphenyl)propanoyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1515672
• LogD (pH = 7.4): 0.495481
• Log P: 2.5116165
• 摩尔折射率: 109.4806 cm^3
• 极化性: 42.542828 Å^3
• 极化表面积: 26.79 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: 4.17
• LOG S: -5.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4