8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 660209
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C31H38N4O2/c1-30(2)26-11-10-25(27(30)19-26)22-33-17-13-31(14-18-33)28(36)34(21-24-9-6-15-32-20-24)29(37)35(31)16-12-23-7-4-3-5-8-23/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3/t26-,27-/m0/s1
• InChIKey: MTBYSEYDSUPNHK-SVBPBHIXSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): 0.41198665
• LogD (pH = 7.4): 1.9064896
• Log P: 3.8114872
• 摩尔折射率: 146.3894 cm^3
• 极化性: 56.64617 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.48
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7