methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 679424
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(N3C(=O)NCC3)ccc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H30N4O6/c1-35-25(33)23-20-9-11-28(13-14-30(20)22(31)16-21(23)36-19-7-2-3-8-19)24(32)17-5-4-6-18(15-17)29-12-10-27-26(29)34/h4-6,15-16,19H,2-3,7-14H2,1H3,(H,27,34)
• InChIKey: ZHXABSIOIQWIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(2-oxo-1-imidazolidinyl)benzoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77712965
• LogD (pH = 7.4): 0.77712977
• Log P: 0.77712977
• 摩尔折射率: 133.278 cm^3
• 极化性: 49.836945 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.47
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5