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

• ChemBase编号: 779090
• 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)C(Cn1nccc1)C)CC2)C1CC1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H28N4O2/c1-15(13-22-10-2-9-20-22)18(25)21-11-7-19(8-12-21)6-5-17(24)23(14-19)16-3-4-16/h2,9-10,15-16H,3-8,11-14H2,1H3
• InChIKey: XRZMAIFNGRJASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-methyl-3-(pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[2-methyl-3-(1H-pyrazol-1-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): 0.64947104
• LogD (pH = 7.4): 0.6496039
• Log P: 0.6496056
• 摩尔折射率: 106.3088 cm^3
• 极化性: 36.847706 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: 0.9
• LOG S: -2.48
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4