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

• ChemBase编号: 529445
• 分子式: C30H40N2O5
• 平均质量: 508.649
• 单一同位素质量: 508.29372239
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC=C)cccc3)CC2)CCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C30H40N2O5/c1-5-16-37-27-9-7-6-8-24(27)20-31-14-13-26(23(19-31)10-11-30(33)36-4)32-15-12-22-17-28(34-2)29(35-3)18-25(22)21-32/h5-9,17-18,23,26H,1,10-16,19-21H2,2-4H3/t23-,26+/m0/s1
• InChIKey: LKZCUCNXPJKOCC-JYFHCDHNSA-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-(prop-2-en-1-yloxy)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-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[2-(allyloxy)benzyl]-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34798613
• LogD (pH = 7.4): 2.5885127
• Log P: 4.1581597
• 摩尔折射率: 146.5792 cm^3
• 极化性: 57.134956 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.45
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 9