methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 531008
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1ccccc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-27-17-20(15-23(27)30)18-34-22-16-24(31)29-14-13-28(11-6-9-19-7-4-3-5-8-19)12-10-21(29)25(22)26(32)33-2/h3-9,16,20H,10-15,17-18H2,1-2H3/b9-6+
• InChIKey: FXHWCHVIYWKZEJ-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-3-[(2E)-3-phenyl-2-propen-1-yl]-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): -0.57543993
• LogD (pH = 7.4): 0.8255936
• Log P: 0.9878607
• 摩尔折射率: 132.4658 cm^3
• 极化性: 49.73525 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: 1.28
• LOG S: -2.01
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7