6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 761191
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C21H26N4O3/c1-13(2)7-8-24-10-14-3-5-16(24)12-25(11-14)21(28)15-4-6-17-18(9-15)23-20(27)19(26)22-17/h4,6-7,9,14,16H,3,5,8,10-12H2,1-2H3,(H,22,26)(H,23,27)/t14-,16-/m1/s1
• InChIKey: SNRRWYMXEQYEIK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.037632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0091846
• LogD (pH = 7.4): 0.7616666
• Log P: 1.5933654
• 摩尔折射率: 110.7967 cm^3
• 极化性: 40.44836 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.1
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3