2-cyclopropyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 755533
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(Cc1nc[nH]c1C)CC2)c1ccccc1
• Canonical SMILES: Cc1[nH]cnc1CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H32N4/c1-18-22(25-17-24-18)15-26-11-9-23(10-12-26)13-20(19-5-3-2-4-6-19)14-27(16-23)21-7-8-21/h2-6,17,20-21H,7-16H2,1H3,(H,24,25)
• InChIKey: SUMWUYJVFDSNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 13.322025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8556828
• LogD (pH = 7.4): 0.09504993
• Log P: 2.8779907
• 摩尔折射率: 111.4974 cm^3
• 极化性: 43.259605 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.45
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4