2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-N-propylaniline

• ChemBase编号: 524919
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(c1c(NCCC)cccc1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCCNc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C20H32N4O/c1-4-11-21-18-8-6-5-7-17(18)19(25)24-12-9-20(10-13-24)16-22(2)14-15-23(20)3/h5-8,21H,4,9-16H2,1-3H3
• InChIKey: ULQXUAVQXOIXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-N-propylaniline
• IUPAC传统名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-N-propylaniline
• 别名: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-N-propylaniline

理论计算性质

JChem

• Acid pKa: 19.564142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.126324
• LogD (pH = 7.4): 0.4793507
• Log P: 2.071041
• 摩尔折射率: 105.787 cm^3
• 极化性: 39.84206 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4