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

• ChemBase编号: 324451
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)c1ccccn1
• InChI: InChI=1S/C27H30N4O3S/c32-24(22-17-18-6-7-19(22)16-18)30-12-8-20(9-13-30)27(23-5-1-2-11-28-23)25(33)31(26(34)29-27)14-10-21-4-3-15-35-21/h1-7,11,15,18-20,22H,8-10,12-14,16-17H2,(H,29,34)/t18-,19+,22-,27?/m1/s1
• InChIKey: DOUXQTABLVQOSK-LAPXEEHISA-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}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]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}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.645931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0053236
• LogD (pH = 7.4): 3.0113378
• Log P: 3.011662
• 摩尔折射率: 133.6575 cm^3
• 极化性: 51.314167 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.26
• LOG S: -6.75
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6