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

• ChemBase编号: 482535
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C28H34N6O2/c1-22-25(19-30-31(22)2)21-32-16-12-28(13-17-32)26(35)33(15-7-11-23-10-6-14-29-18-23)27(36)34(28)20-24-8-4-3-5-9-24/h3-6,8-10,14,18-19H,7,11-13,15-17,20-21H2,1-2H3
• InChIKey: RMQVZTRJRHQZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(3-pyridinyl)propyl]-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): -0.26654938
• LogD (pH = 7.4): 1.5946295
• Log P: 2.568483
• 摩尔折射率: 151.4204 cm^3
• 极化性: 53.528248 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -5.01
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8