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

• ChemBase编号: 501526
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c12c(c(cc(=O)n1CCN(C/C(=C/c1ccccc1)/C)CC2)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)/C
• InChI: InChI=1S/C27H33N3O5/c1-19(13-20-7-5-4-6-8-20)16-29-10-9-22-26(27(33)34-3)23(15-25(32)30(22)12-11-29)35-18-21-14-24(31)28(2)17-21/h4-8,13,15,21H,9-12,14,16-18H2,1-3H3/b19-13+
• InChIKey: IMUKCTODCDRYNY-CPNJWEJPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-3-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-7-oxo-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): -0.6283968
• LogD (pH = 7.4): 0.94813657
• Log P: 1.2312219
• 摩尔折射率: 136.7478 cm^3
• 极化性: 51.57376 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: 1.68
• LOG S: -2.12
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7