1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 613910
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H27N5O2/c1-21-9-10-22(13-17(21)6-5-15(23)18-8-7-17)16(24)4-2-3-14-11-19-20-12-14/h11-12H,2-10,13H2,1H3,(H,18,23)(H,19,20)
• InChIKey: ALEBWSWLKRZDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.155434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8868425
• LogD (pH = 7.4): -1.1221216
• Log P: -0.4157942
• 摩尔折射率: 92.6348 cm^3
• 极化性: 35.423733 Å^3
• 极化表面积: 81.33 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: -0.36
• LOG S: -2.63
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4