methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase编号: 556050
• 分子式: C28H35F3N2O4
• 平均质量: 520.5837096
• 单一同位素质量: 520.25489227
• SMILES: N1([C@H]2[C@H](CN(Cc3c(C(F)(F)F)cccc3)CC2)CCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H35F3N2O4/c1-35-25-14-19-10-13-33(18-22(19)15-26(25)36-2)24-11-12-32(17-21(24)8-9-27(34)37-3)16-20-6-4-5-7-23(20)28(29,30)31/h4-7,14-15,21,24H,8-13,16-18H2,1-3H3/t21-,24+/m0/s1
• InChIKey: GDQBPGKXZREHLE-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.834251
• LogD (pH = 7.4): 3.164145
• Log P: 4.4624295
• 摩尔折射率: 136.927 cm^3
• 极化性: 52.16526 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6