7-fluoro-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylquinoline

• ChemBase编号: 418248
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H26FN3O2/c1-14-9-19(18-6-4-16(22)10-20(18)23-14)21(26)25-12-15-3-5-17(13-25)24(11-15)7-8-27-2/h4,6,9-10,15,17H,3,5,7-8,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: DPWINYKNGIQRSB-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylquinoline
• IUPAC传统名: 7-fluoro-4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylquinoline
• 别名: 7-fluoro-4-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68651265
• LogD (pH = 7.4): 1.0829662
• Log P: 2.0731952
• 摩尔折射率: 102.574 cm^3
• 极化性: 40.368305 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4