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

• ChemBase编号: 394690
• 分子式: C25H31N3O7
• 平均质量: 485.52954
• 单一同位素质量: 485.21620035
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)O)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H31N3O7/c1-33-20-6-5-17(14-19(20)29)16-26-9-7-18-24(25(32)34-2)21(15-23(31)28(18)11-10-26)35-13-12-27-8-3-4-22(27)30/h5-6,14-15,29H,3-4,7-13,16H2,1-2H3
• InChIKey: ZIZRWVUICBOMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-hydroxy-4-methoxybenzyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 9.852532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1901685
• LogD (pH = 7.4): 0.12713751
• Log P: 0.25675547
• 摩尔折射率: 130.5821 cm^3
• 极化性: 49.40311 Å^3
• 极化表面积: 108.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.31
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 7