2-methyl-4-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 408269
• 分子式: C28H34N2O2
• 平均质量: 430.58176
• 单一同位素质量: 430.26202834
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H34N2O2/c1-22-6-4-7-24(18-22)19-29-16-5-13-28(20-29)15-17-30(21-28)26(31)25-10-8-23(9-11-25)12-14-27(2,3)32/h4,6-11,18,32H,5,13,15-17,19-21H2,1-3H3
• InChIKey: CLBVGSWOOJQMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2481428
• LogD (pH = 7.4): 2.8305578
• Log P: 4.460561
• 摩尔折射率: 128.87 cm^3
• 极化性: 49.896534 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5