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

• ChemBase编号: 681447
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C18H30N4O2/c1-20-14-16(13-19-20)4-8-21-9-6-18(7-10-21)5-3-17(23)22(15-18)11-12-24-2/h13-14H,3-12,15H2,1-2H3
• InChIKey: BDCOTBDLTMWQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6950092
• LogD (pH = 7.4): -1.069883
• Log P: 0.46873167
• 摩尔折射率: 106.4647 cm^3
• 极化性: 36.576736 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6