3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 324067
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H30N4O2/c1-27(25(32)31(26(33)29-27)23-15-18-6-2-3-7-19(18)16-23)21-10-12-30(13-11-21)17-22-14-20-8-4-5-9-24(20)28-22/h2-9,14,21,23,28H,10-13,15-17H2,1H3,(H,29,33)
• InChIKey: QETIZIJOWULYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.736481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95708996
• LogD (pH = 7.4): 2.7203977
• Log P: 3.7616107
• 摩尔折射率: 128.5945 cm^3
• 极化性: 50.8354 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.42
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4