(1R,5S,8R)-N-(4-chloro-3-fluorophenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 426441
• 分子式: C16H21ClFN3O
• 平均质量: 325.8088432
• 单一同位素质量: 325.13571821
• SMILES: N1(C(=O)Nc2cc(c(cc2)Cl)F)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C16H21ClFN3O/c1-20(2)15-10-3-4-11(15)9-21(8-10)16(22)19-12-5-6-13(17)14(18)7-12/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,19,22)/t10-,11+,15+
• InChIKey: IQIWNVLENKZSFB-HBYGRHMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N-(4-chloro-3-fluorophenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-N-(4-chloro-3-fluorophenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-(4-chloro-3-fluorophenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.932546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8701346
• LogD (pH = 7.4): 0.008367989
• Log P: 2.5932367
• 摩尔折射率: 86.894 cm^3
• 极化性: 32.73882 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2