9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 574020
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(c(nn(c1)CCC)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C21H37N5O2/c1-5-9-26-16-19(18(2)22-26)15-24-12-11-23(3)21(17-24)7-6-20(27)25(10-8-21)13-14-28-4/h16H,5-15,17H2,1-4H3
• InChIKey: NXPOYXLFVHCEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.391316
• LogD (pH = 7.4): -0.69961387
• Log P: 0.6693846
• 摩尔折射率: 124.0726 cm^3
• 极化性: 43.61806 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.7
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7