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

• ChemBase编号: 485968
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H39N3O4/c1-27(2)22-9-8-21(24(27)17-22)19-29-12-10-28(11-13-29)25(32)30(26(33)31(28)14-15-34-3)18-20-6-5-7-23(16-20)35-4/h5-8,16,22,24H,9-15,17-19H2,1-4H3/t22-,24-/m0/s1
• InChIKey: ZEDIMZYDOWZCKB-UPVQGACJSA-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-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-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-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-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}-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -0.5163895
• LogD (pH = 7.4): 0.90738314
• Log P: 2.8113787
• 摩尔折射率: 136.6854 cm^3
• 极化性: 52.997715 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.12
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6