6-(benzyloxy)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 619199
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4/c33-24-12-6-13-30(24)14-7-15-31-16-21(36-19-20-8-2-1-3-9-20)17-32(18-25(31)34)27(35)26-22-10-4-5-11-23(22)28-29-26/h1-5,8-11,21H,6-7,12-19H2,(H,28,29)
• InChIKey: AEVAZYKGTWZPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(1H-indazol-3-ylcarbonyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 10.185613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1967756
• LogD (pH = 7.4): 1.196091
• Log P: 1.1967846
• 摩尔折射率: 135.6814 cm^3
• 极化性: 52.672176 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.33
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 8