4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 732224
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2c3c(ncc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccnc2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O/c28-23(21-10-12-25-22-7-2-1-6-20(21)22)27-14-17-8-9-19(27)16-26(13-17)15-18-5-3-4-11-24-18/h1-7,10-12,17,19H,8-9,13-16H2/t17-,19+/m0/s1
• InChIKey: NGDDVDCPQLCBLZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 4-{[(1S*,5R*)-3-(2-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): 0.8350538
• LogD (pH = 7.4): 2.2601185
• Log P: 2.4343712
• 摩尔折射率: 108.6561 cm^3
• 极化性: 43.305775 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: 1.23
• LOG S: -1.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3