(1R,5R)-6-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 571884
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(n1)c(F)ccc2)N(C)C
• InChI: InChI=1S/C20H23FN4O2/c1-23(2)20(27)24-10-13-6-8-15(12-24)25(11-13)19(26)17-9-7-14-4-3-5-16(21)18(14)22-17/h3-5,7,9,13,15H,6,8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: RRRKVURPTWFBBA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(8-fluoro-2-quinolinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 56.75 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7153513
• LogD (pH = 7.4): 1.7153518
• Log P: 1.7153518
• 摩尔折射率: 99.3083 cm^3
• 极化性: 38.756695 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1