3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 378595
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c[nH]c3c2cccc3)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O4/c1-2-27(20-9-11-30(12-10-20)16-19-14-28-22-6-4-3-5-21(19)22)25(32)31(26(33)29-27)15-18-7-8-23-24(13-18)35-17-34-23/h3-8,13-14,20,28H,2,9-12,15-17H2,1H3,(H,29,33)
• InChIKey: LSMBIELYHQQWHG-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-(1H-indol-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.347123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34624034
• LogD (pH = 7.4): 1.884411
• Log P: 3.5990489
• 摩尔折射率: 131.2731 cm^3
• 极化性: 52.164375 Å^3
• 极化表面积: 86.9 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: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.58
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5