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

• ChemBase编号: 315869
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C21H25FN4O2/c1-13-8-18(17-7-5-15(22)9-19(17)23-13)20(27)26-11-14-4-6-16(26)12-25(10-14)21(28)24(2)3/h5,7-9,14,16H,4,6,10-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: QNDVKAUKOLNTMH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(7-fluoro-2-methylquinoline-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(7-fluoro-2-methylquinoline-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4597458
• LogD (pH = 7.4): 1.4608575
• Log P: 1.4608717
• 摩尔折射率: 104.2718 cm^3
• 极化性: 40.508553 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1