3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 513448
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(20-11-19-3-1-2-4-22(19)25-12-20)27-15-18-5-6-21(27)16-26(14-18)13-17-7-9-24-10-8-17/h1-4,7-12,18,21H,5-6,13-16H2/t18-,21+/m0/s1
• InChIKey: NPHJTRQIOLFCIN-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 3-{[(1S*,5R*)-3-(4-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): 0.10196265
• LogD (pH = 7.4): 1.8282129
• Log P: 2.3528993
• 摩尔折射率: 109.1783 cm^3
• 极化性: 43.302578 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: 1.69
• LOG S: -2.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3