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

• ChemBase编号: 344252
• 分子式: C22H29N5O5
• 平均质量: 443.49616
• 单一同位素质量: 443.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c[nH]nc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C22H29N5O5/c1-31-22(30)20-17-5-8-26(21(29)16-14-23-24-15-16)9-10-27(17)19(28)13-18(20)32-12-11-25-6-3-2-4-7-25/h13-15H,2-12H2,1H3,(H,23,24)
• InChIKey: ZBFLUMPJUKFRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1H-pyrazole-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1H-pyrazole-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(1H-pyrazol-4-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 10.000953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3333466
• LogD (pH = 7.4): -1.6714315
• Log P: -0.49414796
• 摩尔折射率: 121.13 cm^3
• 极化性: 44.734295 Å^3
• 极化表面积: 108.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.06
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6