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

• ChemBase编号: 481744
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C27H36N4O3/c1-18(2)8-11-27(25(33)31(26(34)29-27)17-22-5-3-4-12-28-22)21-9-13-30(14-10-21)24(32)23-16-19-6-7-20(23)15-19/h3-7,12,18-21,23H,8-11,13-17H2,1-2H3,(H,29,34)/t19-,20+,23-,27?/m1/s1
• InChIKey: NJMFJQJKQPNFPG-PUWHWKLVSA-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-(3-methylbutyl)-3-(pyridin-2-ylmethyl)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-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.479864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8196673
• LogD (pH = 7.4): 2.8364992
• Log P: 2.8367546
• 摩尔折射率: 130.1626 cm^3
• 极化性: 50.41829 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.14
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6