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

• ChemBase编号: 596372
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H28N4O2/c1-15(24)20-17-6-4-16(5-7-17)18(25)23-13-12-22(3)19(14-23)8-10-21(2)11-9-19/h4-7H,8-14H2,1-3H3,(H,20,24)
• InChIKey: RZLOHFBANMSALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5145202
• LogD (pH = 7.4): -1.2930032
• Log P: 0.30664304
• 摩尔折射率: 101.1836 cm^3
• 极化性: 38.049683 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2