3-(1-methyl-1H-pyrazol-4-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 545829
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C22H30N4O/c1-24-17-20(19-6-4-3-5-7-19)14-22(24)10-12-26(13-11-22)21(27)9-8-18-15-23-25(2)16-18/h3-7,15-16,20H,8-14,17H2,1-2H3
• InChIKey: YDWKOCJPEKIOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-methyl-8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -1.4528975
• LogD (pH = 7.4): -0.35358047
• Log P: 1.9789815
• 摩尔折射率: 119.9339 cm^3
• 极化性: 41.79209 Å^3
• 极化表面积: 41.37 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: 2.3
• LOG S: -3.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4