(1R,5S,8R)-8-(dimethylamino)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 763206
• 分子式: C17H22F3N3OS
• 平均质量: 373.4362896
• 单一同位素质量: 373.143568
• SMILES: N1(C(=O)Nc2ccc(SC(F)(F)F)cc2)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(cc1)SC(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3OS/c1-22(2)15-11-3-4-12(15)10-23(9-11)16(24)21-13-5-7-14(8-6-13)25-17(18,19)20/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,21,24)/t11-,12+,15+
• InChIKey: SLRNLAAEAFMZBT-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-{4-[(trifluoromethyl)thio]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.050587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35184482
• LogD (pH = 7.4): 1.2303456
• Log P: 3.8152163
• 摩尔折射率: 94.8583 cm^3
• 极化性: 35.280594 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4