2-cyclopropyl-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 343560
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-15(2)21-22-17(14)5-6-18(25)23-11-9-20(10-12-23)8-7-19(26)24(13-20)16-3-4-16/h16H,3-13H2,1-2H3,(H,21,22)
• InChIKey: IMGURZZJPOBIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[3-(4,5-dimethyl-1H-pyrazol-3-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: 1
• LogD (pH = 5.5): 0.93692356
• LogD (pH = 7.4): 0.93715984
• Log P: 0.9371628
• 摩尔折射率: 101.41 cm^3
• 极化性: 38.530468 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.737235

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4