4-[5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 774666
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1sc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H31N3OS/c1-19(2,24)8-7-17-5-6-18(25-17)15-23-11-9-20(10-12-23)16-21(3)13-14-22(20)4/h5-6,24H,9-16H2,1-4H3
• InChIKey: USYZQTJZAANMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-2-thienyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2082233
• LogD (pH = 7.4): -1.1089848
• Log P: 2.1613038
• 摩尔折射率: 104.1703 cm^3
• 极化性: 41.08483 Å^3
• 极化表面积: 29.95 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: 2.25
• LOG S: -2.75
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4