3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 316916
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H31N5O5/c1-2-26(24(33)31(25(34)27-26)14-16-7-8-20-21(13-16)36-15-35-20)17-9-11-30(12-10-17)23(32)22-18-5-3-4-6-19(18)28-29-22/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H,27,34)(H,28,29)
• InChIKey: IZZROISHSSQLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.762303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4071333
• LogD (pH = 7.4): 2.4070506
• Log P: 2.4072378
• 摩尔折射率: 131.139 cm^3
• 极化性: 49.817154 Å^3
• 极化表面积: 116.86 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: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.6
• 极化表面积: 116.86 Å^2
• 可自由旋转的化学键: 4