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

• ChemBase编号: 608906
• 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)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H26N4O3/c26-19-20(27)23-18-8-15(5-7-17(18)22-19)21(28)25-11-14-4-6-16(12-25)24(10-14)9-13-2-1-3-13/h5,7-8,13-14,16H,1-4,6,9-12H2,(H,22,26)(H,23,27)/t14-,16-/m1/s1
• InChIKey: MMMBPSROSISMCS-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(1R*,5R*)-6-(cyclobutylmethyl)-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: 10.093718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.727527
• LogD (pH = 7.4): -0.25514972
• Log P: 1.2383885
• 摩尔折射率: 108.2215 cm^3
• 极化性: 39.972427 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: 0.94
• LOG S: -2.79
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3