methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 129312
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: Cc1c(ccc(c1)[C@H]1CC2CCC([C@H]1C(=O)OC)N2C)Cl
• Canonical SMILES: COC(=O)[C@@H]1C2CCC(N2C)C[C@@H]1c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C17H22ClNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12?,13-,15?,16+/m1/s1
• InChIKey: VMITZEMDDZVHBZ-FYAIKVRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: methyl (2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• 商标名: RTI-112
• 别名: RTI-112

登记号

• CAS号: 143982-09-6
• PubChem SID: 162223606
• PubChem CID: 9904673
• 维基百科标题: RTI-112

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34150016
• LogD (pH = 7.4): 1.8336453
• Log P: 3.6287024
• 摩尔折射率: 84.3561 cm^3
• 极化性: 33.202744 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true