4-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 791554
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-21(2,27)9-8-18-6-5-7-19(16-18)20(26)25-15-14-24(4)22(17-25)10-12-23(3)13-11-22/h5-7,16,27H,10-15,17H2,1-4H3
• InChIKey: NUXDDLWCHIGZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-{3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]phenyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3412225
• LogD (pH = 7.4): -0.12583649
• Log P: 1.4725785
• 摩尔折射率: 107.8254 cm^3
• 极化性: 41.89097 Å^3
• 极化表面积: 47.02 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: 2.1
• LOG S: -3.69
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3