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

• ChemBase编号: 694666
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCCn1nccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCCn1cccn1
• InChI: InChI=1S/C16H24N4O2/c1-18-13-16(12-15(18)22)5-10-19(11-6-16)14(21)4-2-8-20-9-3-7-17-20/h3,7,9H,2,4-6,8,10-13H2,1H3
• InChIKey: BHQMDZDLGJDTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[4-(1H-pyrazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[4-(pyrazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[4-(1H-pyrazol-1-yl)butanoyl]-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): -0.5149892
• LogD (pH = 7.4): -0.5148544
• Log P: -0.5148527
• 摩尔折射率: 94.6771 cm^3
• 极化性: 32.05999 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: 0.18
• LOG S: -2.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4