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

• ChemBase编号: 563915
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H33N3O2/c1-24(2)20-10-9-19(21(24)15-20)17-27-13-11-25(12-14-27)22(29)28(23(30)26(25)3)16-18-7-5-4-6-8-18/h4-9,20-21H,10-17H2,1-3H3/t20-,21-/m0/s1
• InChIKey: DVVDHLJGIYBTPU-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32408893
• LogD (pH = 7.4): 1.0748768
• Log P: 3.0160253
• 摩尔折射率: 119.1787 cm^3
• 极化性: 46.104504 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4