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

• ChemBase编号: 684820
• 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)(c1cnccc1)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)c1cccnc1
• InChI: InChI=1S/C27H30N4O3S/c32-24(23-16-18-5-6-19(23)15-18)30-11-7-20(8-12-30)27(21-3-1-10-28-17-21)25(33)31(26(34)29-27)13-9-22-4-2-14-35-22/h1-6,10,14,17-20,23H,7-9,11-13,15-16H2,(H,29,34)/t18-,19+,23+,27?/m1/s1
• InChIKey: OMODKVQIHYHRME-HWXFHLSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.813377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5685456
• LogD (pH = 7.4): 2.6248631
• Log P: 2.6258116
• 摩尔折射率: 134.0295 cm^3
• 极化性: 51.31298 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: -6.39
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6