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

• ChemBase编号: 574342
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-22-25(19-29-30(22)2)21-31-17-14-28(15-18-31)26(34)32(20-24-11-7-4-8-12-24)27(35)33(28)16-13-23-9-5-3-6-10-23/h3-12,19H,13-18,20-21H2,1-2H3
• InChIKey: JNBDJMPRCFBIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-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): 0.61152214
• LogD (pH = 7.4): 2.3825226
• Log P: 3.3415868
• 摩尔折射率: 148.9763 cm^3
• 极化性: 52.586987 Å^3
• 极化表面积: 61.68 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: 3.03
• LOG S: -5.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7