6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 762609
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: Cn1c(CCNC(=O)C2CC32CCN(CC3)Cc2ccc(cc2)C#CC(O)(C)C)nc2c1cccc2
• InChI: InChI=1S/C30H36N4O2/c1-29(2,36)14-12-22-8-10-23(11-9-22)21-34-18-15-30(16-19-34)20-24(30)28(35)31-17-13-27-32-25-6-4-5-7-26(25)33(27)3/h4-11,24,36H,13,15-21H2,1-3H3,(H,31,35)
• InChIKey: VMNQWVSFELSUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31145042
• LogD (pH = 7.4): 2.2033083
• Log P: 3.4760594
• 摩尔折射率: 140.874 cm^3
• 极化性: 56.277233 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -6.7
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8