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

• ChemBase编号: 465162
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: n1(c(cnc1)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)C1CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1cncn1C1CC1)c1ccccc1
• InChI: InChI=1S/C24H34N4/c1-2-26-16-21(20-6-4-3-5-7-20)14-24(18-26)10-12-27(13-11-24)17-23-15-25-19-28(23)22-8-9-22/h3-7,15,19,21-22H,2,8-14,16-18H2,1H3
• InChIKey: RTAWXQVWDLELGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(3-cyclopropylimidazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-ethyl-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): -2.9025714
• LogD (pH = 7.4): 0.10511815
• Log P: 3.0974426
• 摩尔折射率: 116.3927 cm^3
• 极化性: 45.101196 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.06
• LOG S: -3.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5