4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinoline

• ChemBase编号: 402873
• 分子式: C22H29N3
• 平均质量: 335.48576
• 单一同位素质量: 335.23614794
• SMILES: N1([C@H]2CN(Cc3c4c(ncc3)cccc4)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H29N3/c1-2-7-22-21(6-1)19(10-11-23-22)15-24-12-18-8-9-20(16-24)25(14-18)13-17-4-3-5-17/h1-2,6-7,10-11,17-18,20H,3-5,8-9,12-16H2/t18-,20+/m0/s1
• InChIKey: FAUYWILNCWBOML-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinoline
• IUPAC传统名: 4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinoline
• 别名: 4-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07305155
• LogD (pH = 7.4): 2.182557
• Log P: 3.714649
• 摩尔折射率: 102.9365 cm^3
• 极化性: 41.856514 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4