5-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 763142
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CC2C(=O)NC(=O)N2)CC1
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6O3/c24-14(10-12-16(25)19-17(26)18-12)22-8-5-11(6-9-22)15-21-20-13-4-2-1-3-7-23(13)15/h11-12H,1-10H2,(H2,18,19,25,26)
• InChIKey: YYKFSPWKUZCLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.623856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1066676
• LogD (pH = 7.4): -1.1086951
• Log P: -1.1061323
• 摩尔折射率: 94.0336 cm^3
• 极化性: 35.29368 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.38
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3