7-cyclohexyl-2-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 347739
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCc2n(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCc1ccnn1C
• InChI: InChI=1S/C21H32N4O2/c1-23-17(10-13-22-23)8-9-19(26)24-15-12-21(16-24)11-5-14-25(20(21)27)18-6-3-2-4-7-18/h10,13,18H,2-9,11-12,14-16H2,1H3
• InChIKey: NGHCRYIWDRHWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[3-(2-methylpyrazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[3-(1-methyl-1H-pyrazol-5-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): 1.6389842
• LogD (pH = 7.4): 1.639104
• Log P: 1.6391056
• 摩尔折射率: 116.1442 cm^3
• 极化性: 40.44281 Å^3
• 极化表面积: 58.44 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: 2.03
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4