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

• ChemBase编号: 449599
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H31N5O3/c1-17-19(15-25(2)24-17)16-27-13-10-23(11-14-27)21(29)26(3)22(30)28(23)12-9-18-5-7-20(31-4)8-6-18/h5-8,15H,9-14,16H2,1-4H3
• InChIKey: OXBYRFWBPVDIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -1.3137164
• LogD (pH = 7.4): 0.45889458
• Log P: 1.3912513
• 摩尔折射率: 130.2687 cm^3
• 极化性: 45.522682 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.46
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5