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

• ChemBase编号: 844021
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O/c28-23(19-7-9-22-18(12-19)4-3-11-25-22)27-14-17-6-8-21(16-27)26(13-17)15-20-5-1-2-10-24-20/h1-5,7,9-12,17,21H,6,8,13-16H2/t17-,21-/m1/s1
• InChIKey: GCSAFCRXPQBUGI-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.51
• 极化表面积: 49.33 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9287898
• LogD (pH = 7.4): 2.292656
• Log P: 2.4343712
• 摩尔折射率: 108.6561 cm^3
• 极化性: 43.30054 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3