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

• ChemBase编号: 475141
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H35N3O2/c1-25(2)21-9-8-19(22(25)16-21)17-29-14-11-20(12-15-29)26(23(30)27-24(31)28-26)13-10-18-6-4-3-5-7-18/h3-8,20-22H,9-17H2,1-2H3,(H2,27,28,30,31)/t21-,22-,26?/m0/s1
• InChIKey: VAALVFIVNDOGBE-PFXBLUCKSA-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-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.234088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51269704
• LogD (pH = 7.4): 1.9686756
• Log P: 3.5348215
• 摩尔折射率: 123.2295 cm^3
• 极化性: 47.949898 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -5.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6