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

• ChemBase编号: 778734
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(nc(cc1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)Cn2ccc(n2)C)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-15-4-8-22(19-15)13-17(24)20-9-6-18(7-10-20)5-3-16(23)21(14-18)11-12-25-2/h4,8H,3,5-7,9-14H2,1-2H3
• InChIKey: UKEQBDCXRUIMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.51244915
• LogD (pH = 7.4): -0.51157445
• Log P: -0.5115633
• 摩尔折射率: 105.4587 cm^3
• 极化性: 36.370476 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5