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

• ChemBase编号: 410550
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H33N3O3S/c1-2-10-25(23(30)28(24(31)26-25)13-9-20-4-3-14-32-20)19-7-11-27(12-8-19)22(29)21-16-17-5-6-18(21)15-17/h3-6,14,17-19,21H,2,7-13,15-16H2,1H3,(H,26,31)/t17-,18+,21+,25?/m1/s1
• InChIKey: KDJIGCXUFNZSFN-INRZHKRWSA-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-propyl-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-propyl-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-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.573721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4429073
• LogD (pH = 7.4): 3.442881
• Log P: 3.44291
• 摩尔折射率: 125.4474 cm^3
• 极化性: 48.145588 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.2
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5