2-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 782200
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)CCn2nccc2C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)CCn1nccc1C
• InChI: InChI=1S/C20H30N4O3/c1-16-3-9-21-24(16)11-4-18(25)22-12-8-20(15-22)7-2-10-23(19(20)26)17-5-13-27-14-6-17/h3,9,17H,2,4-8,10-15H2,1H3
• InChIKey: VNVSXBQLVDIEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(5-methylpyrazol-1-yl)propanoyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13121855
• LogD (pH = 7.4): -0.13083696
• Log P: -0.1308321
• 摩尔折射率: 113.5991 cm^3
• 极化性: 39.32222 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4