8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 523949
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H30N4/c1-3-25-16-18(14-22-25)15-24-11-9-21(10-12-24)13-20(17-23(21)2)19-7-5-4-6-8-19/h4-8,14,16,20H,3,9-13,15,17H2,1-2H3
• InChIKey: QRCADZOPQORHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(1-ethylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0123768
• LogD (pH = 7.4): -0.333961
• Log P: 2.5544598
• 摩尔折射率: 115.701 cm^3
• 极化性: 40.294724 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: 2.63
• LOG S: -2.91
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4