methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 566242
• 分子式: C24H33N3O6
• 平均质量: 459.53532
• 单一同位素质量: 459.23693579
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CO)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CO
• InChI: InChI=1S/C24H33N3O6/c1-31-24(30)23-20-7-10-26(16-18-5-6-19(17-28)33-18)11-12-27(20)22(29)15-21(23)32-14-13-25-8-3-2-4-9-25/h5-6,15,28H,2-4,7-14,16-17H2,1H3
• InChIKey: NHRKMXYZYZYNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(hydroxymethyl)-2-furyl]methyl}-7-oxo-9-[2-(1-piperidinyl)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: 13.726016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.418339
• LogD (pH = 7.4): -1.3058834
• Log P: 0.3273589
• 摩尔折射率: 126.1978 cm^3
• 极化性: 47.734447 Å^3
• 极化表面积: 95.69 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: 1.71
• LOG S: -1.79
• 极化表面积: 97.38 Å^2
• 可自由旋转的化学键: 8