2-methyl-4-(4-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 453193
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: C1(C2(C1)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H37N3O2/c1-29(2,35)13-12-24-8-10-25(11-9-24)23-31-16-14-30(15-17-31)22-27(30)28(34)33-20-18-32(19-21-33)26-6-4-3-5-7-26/h3-11,27,35H,14-23H2,1-2H3
• InChIKey: WFMVJVXEJJWBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9003644
• LogD (pH = 7.4): 2.6233528
• Log P: 3.8933887
• 摩尔折射率: 139.8731 cm^3
• 极化性: 54.28334 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -6.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6