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

• ChemBase编号: 595175
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(Cc2c3c(nccc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H29N3O/c1-3-18(21-4-2-10-23-22(21)5-1)15-24-13-17-6-7-20(24)16-25(14-17)19-8-11-26-12-9-19/h1-5,10,17,19-20H,6-9,11-16H2/t17-,20-/m1/s1
• InChIKey: PKUGDHNSOJJBBK-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9290702
• LogD (pH = 7.4): 1.081368
• Log P: 2.450689
• 摩尔折射率: 104.869 cm^3
• 极化性: 42.499496 Å^3
• 极化表面积: 28.6 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: 3.8
• LOG S: -4.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3