2-methyl-9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 750317
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(CN(C(=O)C(C2)c2ccccc2)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-4-12-28-19(2)21(16-25-28)17-27-13-10-24(11-14-27)15-22(23(29)26(3)18-24)20-8-6-5-7-9-20/h5-9,16,22H,4,10-15,17-18H2,1-3H3
• InChIKey: XWQOKDPEPPEGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.097422436
• LogD (pH = 7.4): 1.8465947
• Log P: 2.982728
• 摩尔折射率: 129.758 cm^3
• 极化性: 45.474564 Å^3
• 极化表面积: 41.37 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: 3.04
• LOG S: -4.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5