2-benzyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 377973
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-11-27-19(2)21(15-24-27)17-25-12-9-23(10-13-25)14-22(28)26(18-23)16-20-7-5-4-6-8-20/h4-8,15H,3,9-14,16-18H2,1-2H3
• InChIKey: LUJXYGRZZVLRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21576332
• LogD (pH = 7.4): 1.5480134
• Log P: 2.5858421
• 摩尔折射率: 125.1001 cm^3
• 极化性: 43.630196 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6