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

• ChemBase编号: 668845
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C30H36N4O2/c1-29(2)24-12-11-23(26(29)18-24)20-32-16-13-30(14-17-32)27(35)33(21-25-10-6-7-15-31-25)28(36)34(30)19-22-8-4-3-5-9-22/h3-11,15,24,26H,12-14,16-21H2,1-2H3/t24-,26-/m0/s1
• InChIKey: FNHHLNYDCWLJNL-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(2-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): 0.2545336
• LogD (pH = 7.4): 1.6855634
• Log P: 3.604298
• 摩尔折射率: 141.1122 cm^3
• 极化性: 54.80146 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6