methyl 3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 484384
• 分子式: C23H28N4O6S
• 平均质量: 488.55662
• 单一同位素质量: 488.17295564
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1nc(sc1)C)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H28N4O6S/c1-15-24-16(14-34-15)12-20(29)26-7-5-17-22(23(31)32-2)18(13-21(30)27(17)9-8-26)33-11-10-25-6-3-4-19(25)28/h13-14H,3-12H2,1-2H3
• InChIKey: WAENFUXXNALZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7788964
• LogD (pH = 7.4): -0.7775562
• Log P: -0.7775391
• 摩尔折射率: 125.7956 cm^3
• 极化性: 47.435047 Å^3
• 极化表面积: 109.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.72
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 7