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

• ChemBase编号: 763476
• 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(Cc1n(ccn1)C)CC2)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H32N4/c1-25-14-11-24-22(25)17-26-12-9-23(10-13-26)15-20(19-5-3-2-4-6-19)16-27(18-23)21-7-8-21/h2-6,11,14,20-21H,7-10,12-13,15-18H2,1H3
• InChIKey: MUSBPSIKIOSSES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4561772
• LogD (pH = 7.4): 0.33291927
• Log P: 2.8938
• 摩尔折射率: 111.0936 cm^3
• 极化性: 43.256844 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.32
• LOG S: -3.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4