3-(2,3-dihydro-1H-inden-2-yl)-5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 421233
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H37N3O2/c1-27(2)22-9-8-20(24(27)16-22)17-30-12-10-21(11-13-30)28(3)25(32)31(26(33)29-28)23-14-18-6-4-5-7-19(18)15-23/h4-8,21-24H,9-17H2,1-3H3,(H,29,33)/t22-,24-,28?/m0/s1
• InChIKey: JEBINKFECXZPDP-HHLZILCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.636559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7338026
• LogD (pH = 7.4): 2.1646142
• Log P: 4.057842
• 摩尔折射率: 131.2536 cm^3
• 极化性: 50.90171 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.93
• LOG S: -6.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4