methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 505402
• 分子式: C21H27N5O5S
• 平均质量: 461.53458
• 单一同位素质量: 461.17328999
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nsnc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C21H27N5O5S/c1-30-21(29)19-16-5-8-25(20(28)15-14-22-32-23-15)9-10-26(16)18(27)13-17(19)31-12-11-24-6-3-2-4-7-24/h13-14H,2-12H2,1H3
• InChIKey: FKONQSYPNSDPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(1,2,5-thiadiazol-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8692508
• LogD (pH = 7.4): -1.2062482
• Log P: 0.23935851
• 摩尔折射率: 121.8468 cm^3
• 极化性: 44.94494 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.77
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 6