N-[4-(dimethylamino)phenyl]-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 328884
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-22(2)17-7-5-16(6-8-17)21-19(27)25-14-13-24(4)20(15-25)10-9-18(26)23(3)12-11-20/h5-8H,9-15H2,1-4H3,(H,21,27)
• InChIKey: YNNUIRQPXAPMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylamino)phenyl]-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-[4-(dimethylamino)phenyl]-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-[4-(dimethylamino)phenyl]-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.92737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.536912
• LogD (pH = 7.4): 0.23598622
• Log P: 0.7959636
• 摩尔折射率: 109.4806 cm^3
• 极化性: 40.8619 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2