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

• ChemBase编号: 772086
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1cn(nc1)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H30N4O3/c1-21-14-16(13-20-21)4-5-17(24)22-9-6-19(7-10-22)12-18(25)23(15-19)8-3-11-26-2/h13-14H,3-12,15H2,1-2H3
• InChIKey: MBSOOJVJGTYFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42331252
• LogD (pH = 7.4): -0.42321005
• Log P: -0.42320874
• 摩尔折射率: 110.9556 cm^3
• 极化性: 38.203487 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7