4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 669672
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1c(CN2CCC3(C2)CCNCC3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16-18(14-23-13-10-20(15-23)8-11-21-12-9-20)19(25)24(22(16)2)17-6-4-3-5-7-17/h3-7,21H,8-15H2,1-2H3
• InChIKey: CETIQKJQMXVUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5511303
• LogD (pH = 7.4): -3.7523148
• Log P: 1.0513246
• 摩尔折射率: 101.9163 cm^3
• 极化性: 39.071007 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 3