N-(4-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)propanamide

• ChemBase编号: 862126
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2ccc(NC(=O)CC)cc2)CC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C20H30N4O2/c1-4-18(25)21-17-7-5-16(6-8-17)19(26)24-11-9-20(10-12-24)15-22(2)13-14-23(20)3/h5-8H,4,9-15H2,1-3H3,(H,21,25)
• InChIKey: ZKQXSUCWUJFIDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1858954
• LogD (pH = 7.4): -0.57927984
• Log P: 1.0071789
• 摩尔折射率: 105.8105 cm^3
• 极化性: 39.890625 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3