2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 594383
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(22-10-8-19-5-1-2-6-21(19)25-22)27-15-18-7-9-20(27)16-26(14-18)13-17-4-3-11-24-12-17/h1-6,8,10-12,18,20H,7,9,13-16H2/t18-,20+/m0/s1
• InChIKey: UGUWNLALJBULLP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 2-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60877365
• LogD (pH = 7.4): 2.2981424
• Log P: 2.7387497
• 摩尔折射率: 108.8063 cm^3
• 极化性: 43.30739 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3