2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxy-4-methylquinoline

• ChemBase编号: 705028
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H31N3O/c1-16-11-22(24-23-20(16)7-4-8-21(23)27-2)26-14-18-9-10-19(15-26)25(13-18)12-17-5-3-6-17/h4,7-8,11,17-19H,3,5-6,9-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: FUXRVINDKATGJO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxy-4-methylquinoline
• IUPAC传统名: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxy-4-methylquinoline
• 别名: 2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-8-methoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3710259
• LogD (pH = 7.4): 2.3376935
• Log P: 4.831504
• 摩尔折射率: 110.6403 cm^3
• 极化性: 43.847492 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.85
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4