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

• ChemBase编号: 578299
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cscc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C22H27N3O5S/c1-29-22(28)21-17-4-7-23(14-16-5-12-31-15-16)8-9-25(17)20(27)13-18(21)30-11-10-24-6-2-3-19(24)26/h5,12-13,15H,2-4,6-11,14H2,1H3
• InChIKey: OVXURMYFCZAREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(3-thienylmethyl)-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): -1.484385
• LogD (pH = 7.4): 0.14934085
• Log P: 0.498434
• 摩尔折射率: 119.2438 cm^3
• 极化性: 44.933033 Å^3
• 极化表面积: 79.39 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: 1.59
• LOG S: -1.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7