1-butyl-4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione

• ChemBase编号: 347965
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1Cc2n(cnc2)CCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCCn2c(C1)cnc2)c1ccccc1
• InChI: InChI=1S/C23H29N5O3/c1-2-3-10-25-13-14-28(23(31)22(25)30)20(18-8-5-4-6-9-18)21(29)26-11-7-12-27-17-24-15-19(27)16-26/h4-6,8-9,15,17,20H,2-3,7,10-14,16H2,1H3
• InChIKey: HOHXHGJGWGTBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38726217
• LogD (pH = 7.4): 0.8299046
• Log P: 0.86237884
• 摩尔折射率: 116.8705 cm^3
• 极化性: 44.700428 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -4.62
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6