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

• ChemBase编号: 765758
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-22-13-17(12-21-22)6-7-18(25)24-11-9-20(15-24)8-3-10-23(19(20)26)14-16-4-2-5-16/h12-13,16H,2-11,14-15H2,1H3
• InChIKey: UEYLYSPHXCXPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3007827
• LogD (pH = 7.4): 1.300886
• Log P: 1.3008873
• 摩尔折射率: 111.6415 cm^3
• 极化性: 38.604473 Å^3
• 极化表面积: 58.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -3.42
• 极化表面积: 58.44 Å^2