1-methyl-9-[2-(1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 444102
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(C)CCNC2=O)n1cccn1
• InChI: InChI=1S/C16H25N5O2/c1-3-13(21-9-4-7-18-21)14(22)20-10-5-16(6-11-20)15(23)17-8-12-19(16)2/h4,7,9,13H,3,5-6,8,10-12H2,1-2H3,(H,17,23)
• InChIKey: XXQWQGQGHVPDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[2-(1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.939005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6853483
• LogD (pH = 7.4): -0.49935037
• Log P: -0.41106957
• 摩尔折射率: 98.0049 cm^3
• 极化性: 33.588707 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.66
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3