1-methyl-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 664518
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-3-10-23-11-14-8-9-15(23)13-24(12-14)20(26)18-19(25)22(2)17-7-5-4-6-16(17)21-18/h4-7,14-15H,3,8-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OMNVMBCXQZGNSP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-methyl-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoxalin-2-one
• 别名: 1-methyl-3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-quinoxalinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1947178
• LogD (pH = 7.4): 0.41355038
• Log P: 1.9895611
• 摩尔折射率: 102.6251 cm^3
• 极化性: 38.562504 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.4
• LOG S: -2.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3