5-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 313487
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C28H38N4O3/c1-30(2)16-17-32-26(34)28(29-27(32)35,13-10-20-6-4-3-5-7-20)23-11-14-31(15-12-23)25(33)24-19-21-8-9-22(24)18-21/h3-9,21-24H,10-19H2,1-2H3,(H,29,35)/t21-,22+,24-,28?/m1/s1
• InChIKey: LGHHTAFOGBEYEI-YQRJVEMMSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.736776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22446696
• LogD (pH = 7.4): 1.5227219
• Log P: 2.6693428
• 摩尔折射率: 137.1936 cm^3
• 极化性: 52.83975 Å^3
• 极化表面积: 72.96 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: 1.2
• LOG S: -5.18
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7