6-(cyclopropylmethoxy)-4-(2,3-dimethylquinoxaline-6-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 371254
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C27H35N5O4/c1-18-19(2)29-24-13-21(8-9-23(24)28-18)27(35)32-15-22(36-17-20-6-7-20)14-31(26(34)16-32)12-4-11-30-10-3-5-25(30)33/h8-9,13,20,22H,3-7,10-12,14-17H2,1-2H3
• InChIKey: FEFUJVIZVINLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(2,3-dimethylquinoxaline-6-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(2,3-dimethylquinoxaline-6-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.435507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13247404
• LogD (pH = 7.4): 0.13254847
• Log P: 0.13254942
• 摩尔折射率: 133.9431 cm^3
• 极化性: 52.81684 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.25
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8