(3R,4S)-4-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 828977
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-14(2)22-17-10-15(4-5-16(17)21-13)20(26)24-7-3-6-23(8-9-24)18-11-27-12-19(18)25/h4-5,10,18-19,25H,3,6-9,11-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: YVJYKANDCHDMIJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 78.79 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.744323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6982267
• LogD (pH = 7.4): -0.2243974
• Log P: -0.022177871
• 摩尔折射率: 101.1279 cm^3
• 极化性: 40.37022 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2