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

• ChemBase编号: 532096
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(Cc2c3c(ncc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3/c1-20-10-14-6-7-16(13-20)21(11-14)12-15-8-9-19-18-5-3-2-4-17(15)18/h2-5,8-9,14,16H,6-7,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: PBDBDPWLJMTBAP-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3648297
• LogD (pH = 7.4): 0.2760688
• Log P: 2.489503
• 摩尔折射率: 86.3935 cm^3
• 极化性: 35.213543 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.91
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2