4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-N,N-diethylaniline

• ChemBase编号: 351717
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)CC
• InChI: InChI=1S/C22H36N4O/c1-5-25(6-2)20-10-8-19(9-11-20)21(27)26-15-7-14-24(4)22(18-26)12-16-23(3)17-13-22/h8-11H,5-7,12-18H2,1-4H3
• InChIKey: UVFABYUKWPGTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-N,N-diethylaniline
• IUPAC传统名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-N,N-diethylaniline
• 别名: 4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-N,N-diethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6702929
• LogD (pH = 7.4): 0.009854928
• Log P: 1.9505522
• 摩尔折射率: 115.1118 cm^3
• 极化性: 43.527313 Å^3
• 极化表面积: 30.03 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: 3.16
• LOG S: -4.62
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4