8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 511155
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H28N4O2/c1-14-11-15(2)22(19-14)8-4-5-16(23)21-9-6-18(7-10-21)12-17(24)20(3)13-18/h11H,4-10,12-13H2,1-3H3
• InChIKey: ZTCPOONLNTZSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18698294
• LogD (pH = 7.4): -0.18395987
• Log P: -0.18392119
• 摩尔折射率: 104.4183 cm^3
• 极化性: 35.576584 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: 1.1
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4