(1S,2R)-2-{[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}cyclohexan-1-ol

• ChemBase编号: 761677
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H23FN2O/c1-11-13-9-12(18)7-8-14(13)19-15(11)10-20(2)16-5-3-4-6-17(16)21/h7-9,16-17,19,21H,3-6,10H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XUKGDYWZPSIQFE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-{[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-{[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino}cyclohexan-1-ol
• 别名: (1S*,2R*)-2-[[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.593939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.025453934
• LogD (pH = 7.4): 1.3751124
• Log P: 3.313896
• 摩尔折射率: 83.198 cm^3
• 极化性: 33.0932 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -2.91
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3