5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 716941
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H40N4O2/c1-4-13-28(25(33)32(26(34)30-28)17-12-23-7-5-6-14-29-23)21-10-15-31(16-11-21)19-20-8-9-22-18-24(20)27(22,2)3/h5-8,14,21-22,24H,4,9-13,15-19H2,1-3H3,(H,30,34)/t22-,24-,28?/m0/s1
• InChIKey: NLJIQJVJNOXUNL-HHLZILCFSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.486816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38385522
• LogD (pH = 7.4): 1.8836983
• Log P: 3.7374284
• 摩尔折射率: 134.6641 cm^3
• 极化性: 52.57319 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6