3-benzyl-8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 576830
• 分子式: C21H26ClN5O2
• 平均质量: 415.91644
• 单一同位素质量: 415.17750278
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)C)Cl)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H26ClN5O2/c1-15-17(18(22)25(3)23-15)14-26-11-9-21(10-12-26)19(28)27(20(29)24(21)2)13-16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3
• InChIKey: KTDDRALYSJRXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52122974
• LogD (pH = 7.4): 1.1580623
• Log P: 1.5793167
• 摩尔折射率: 123.8564 cm^3
• 极化性: 43.08339 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.06
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4