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

• ChemBase编号: 365721
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C19H24N4O3/c1-2-7-22-9-12-3-5-14(22)11-23(10-12)19(26)13-4-6-15-16(8-13)21-18(25)17(24)20-15/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,20,24)(H,21,25)/t12-,14-/m1/s1
• InChIKey: RZYQXIXPIJDCLW-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-propyl-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-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.058381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8996903
• LogD (pH = 7.4): -0.24847245
• Log P: 0.9519265
• 摩尔折射率: 100.9511 cm^3
• 极化性: 37.021614 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: 0.54
• LOG S: -2.26
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3