3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 355597
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H31N3O5/c1-2-26(19-7-9-28(10-8-19)23(30)20-12-16-3-5-18(20)11-16)24(31)29(25(32)27-26)14-17-4-6-21-22(13-17)34-15-33-21/h3-6,13,16,18-20H,2,7-12,14-15H2,1H3,(H,27,32)/t16-,18+,20+,26?/m1/s1
• InChIKey: WPALZJFWYHAEJU-IUDZKNLXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4200292
• LogD (pH = 7.4): 2.4199712
• Log P: 2.4200323
• 摩尔折射率: 124.858 cm^3
• 极化性: 48.290936 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.61
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4