methyl 7-oxo-3-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 315718
• 分子式: C24H27N3O6S
• 平均质量: 485.55268
• 单一同位素质量: 485.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)CC=C)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cscc1
• InChI: InChI=1S/C24H27N3O6S/c1-3-6-26-13-17(11-20(26)28)23(30)25-7-4-18-22(24(31)32-2)19(12-21(29)27(18)9-8-25)33-14-16-5-10-34-15-16/h3,5,10,12,15,17H,1,4,6-9,11,13-14H2,2H3
• InChIKey: OJOAKDZXRCTZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-7-oxo-9-(3-thienylmethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23010056
• LogD (pH = 7.4): 0.23010081
• Log P: 0.23010081
• 摩尔折射率: 128.0889 cm^3
• 极化性: 48.091736 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.55
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7