8-methoxy-2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase编号: 436672
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C22H25N5O/c1-28-20-5-2-4-17-7-8-18(25-21(17)20)14-26-12-16-6-9-19(26)15-27(13-16)22-23-10-3-11-24-22/h2-5,7-8,10-11,16,19H,6,9,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: YCUSGVBLPWXWSV-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3388582
• LogD (pH = 7.4): 2.8397396
• Log P: 3.0596995
• 摩尔折射率: 109.4433 cm^3
• 极化性: 43.226547 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.38
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4