7-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,3-diazepane-2,4-dione

• ChemBase编号: 454297
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C19H21N3O3/c23-16-6-5-15(20-18(25)21-16)17(24)22-11-9-19(10-12-22)8-7-13-3-1-2-4-14(13)19/h1-4,7-8,15H,5-6,9-12H2,(H2,20,21,23,25)
• InChIKey: GIBMDCLBEMGKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,3-diazepane-2,4-dione
• 别名: 7-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.566174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74751234
• LogD (pH = 7.4): 0.74748343
• Log P: 0.74751276
• 摩尔折射率: 93.5623 cm^3
• 极化性: 35.553562 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1