9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 484241
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N5O2/c1-13-12-14(2)22(20-13)9-3-4-15(23)21-10-5-17(6-11-21)16(24)18-7-8-19-17/h12,19H,3-11H2,1-2H3,(H,18,24)
• InChIKey: FNZJZUFAQZGQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.121084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.723779
• LogD (pH = 7.4): -1.239388
• Log P: -1.0287987
• 摩尔折射率: 102.8879 cm^3
• 极化性: 35.2696 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.18
• LOG S: -2.79
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4