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

• ChemBase编号: 731459
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H39N3O3/c1-28(2)23-9-8-22(25(28)18-23)19-30-12-10-29(11-13-30)26(33)32(27(34)31(29)14-15-35-3)24-16-20-6-4-5-7-21(20)17-24/h4-8,23-25H,9-19H2,1-3H3/t23-,25-/m0/s1
• InChIKey: YLFHBFBLJBSSSJ-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-(2-methoxyethyl)-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): 0.029598534
• LogD (pH = 7.4): 1.4533712
• Log P: 3.3573668
• 摩尔折射率: 137.957 cm^3
• 极化性: 53.431973 Å^3
• 极化表面积: 53.09 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: 4.19
• LOG S: -5.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5