5-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 757710
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-18(7-6-17-19(26)22-20(27)21-17)24-9-3-8-23(10-11-24)16-12-14-4-1-2-5-15(14)13-16/h1-2,4-5,16-17H,3,6-13H2,(H2,21,22,26,27)
• InChIKey: WCQBCVMXNMRDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.683154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5827832
• LogD (pH = 7.4): -0.8729964
• Log P: 0.16823664
• 摩尔折射率: 101.2089 cm^3
• 极化性: 38.94347 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4