N-[2-(4-methoxyphenyl)ethyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 839719
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)NCCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C20H32N4O2/c1-22-14-15-23(2)20(16-22)9-12-24(13-10-20)19(25)21-11-8-17-4-6-18(26-3)7-5-17/h4-7H,8-16H2,1-3H3,(H,21,25)
• InChIKey: IFUVHJAIGWXRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.480185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2291527
• LogD (pH = 7.4): -0.61955875
• Log P: 0.9603518
• 摩尔折射率: 105.0543 cm^3
• 极化性: 40.724487 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4