2-cyclopropyl-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 454852
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cn(nc1)C)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O2/c1-21-13-15(12-20-21)2-5-17(24)22-10-8-19(9-11-22)7-6-18(25)23(14-19)16-3-4-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: OMWGIZRYCKNKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(1-methylpyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4738366
• LogD (pH = 7.4): 0.4739389
• Log P: 0.47394022
• 摩尔折射率: 106.8589 cm^3
• 极化性: 36.767315 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: 0.47
• LOG S: -2.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4