1-benzyl-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 532593
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-18-20(16-25(2)24-18)17-26-11-9-23(10-12-26)21(29)27(13-14-31-3)22(30)28(23)15-19-7-5-4-6-8-19/h4-8,16H,9-15,17H2,1-3H3
• InChIKey: JKJNDQKANWRQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5043129
• LogD (pH = 7.4): 0.2675998
• Log P: 1.2132859
• 摩尔折射率: 130.094 cm^3
• 极化性: 45.53739 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6