7-(cyclobutylmethyl)-2-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 322795
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: n1(ncc(c1)CN1CC2(CN(CC3CCC3)CCC2)CC1)c1ccccc1
• Canonical SMILES: C1CC(C1)CN1CCCC2(C1)CCN(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H32N4/c1-2-8-22(9-3-1)27-17-21(14-24-27)16-26-13-11-23(19-26)10-5-12-25(18-23)15-20-6-4-7-20/h1-3,8-9,14,17,20H,4-7,10-13,15-16,18-19H2
• InChIKey: MJYSPXOFTHIPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,7-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): -1.375727
• LogD (pH = 7.4): 0.67815083
• Log P: 3.7733893
• 摩尔折射率: 112.287 cm^3
• 极化性: 44.109104 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: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5