7-(cyclohexylmethyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 791498
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C22H34N4O2/c1-24-15-19(14-23-24)8-9-20(27)26-13-11-22(17-26)10-5-12-25(21(22)28)16-18-6-3-2-4-7-18/h14-15,18H,2-13,16-17H2,1H3
• InChIKey: YHOLROKGIJVGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.18992
• LogD (pH = 7.4): 2.1900234
• Log P: 2.1900246
• 摩尔折射率: 120.8435 cm^3
• 极化性: 42.28105 Å^3
• 极化表面积: 58.44 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: 1.54
• LOG S: -4.07
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5