(1S,5R)-6-(cyclopropylmethyl)-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 817436
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(nc3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H22N4O/c24-19-14-7-8-15(23(19)10-13-5-6-13)12-22(11-14)18-9-20-16-3-1-2-4-17(16)21-18/h1-4,9,13-15H,5-8,10-12H2/t14-,15+/m0/s1
• InChIKey: PTYHRNWCIFUFOZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-quinoxalin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5389755
• LogD (pH = 7.4): 2.5398161
• Log P: 2.5398269
• 摩尔折射率: 91.6792 cm^3
• 极化性: 36.471954 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3