(1S,3R)-3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexan-1-amine

• ChemBase编号: 541210
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: N1(C(=O)[C@H]2C[C@@H](N)CCC2)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H29FN2O/c1-13-9-14(5-8-20(13)22)16-11-18-6-7-19(12-16)24(18)21(25)15-3-2-4-17(23)10-15/h5,8-9,15-19H,2-4,6-7,10-12,23H2,1H3/t15-,16-,17+,18+,19-/m1/s1
• InChIKey: JPOVCYZDLHJWQL-ZSXDVEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexan-1-amine
• 别名: ((1S*,3R*)-3-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46508124
• LogD (pH = 7.4): 0.86893916
• Log P: 3.4896097
• 摩尔折射率: 97.7131 cm^3
• 极化性: 38.072502 Å^3
• 极化表面积: 46.33 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: 3.57
• LOG S: -4.76
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2