methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 482656
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(cc3)C)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)Cc1ccc(o1)C
• InChI: InChI=1S/C26H36N2O5/c1-18-5-7-22(33-18)17-27-11-10-23(20(15-27)6-8-26(29)32-4)28-12-9-19-13-24(30-2)25(31-3)14-21(19)16-28/h5,7,13-14,20,23H,6,8-12,15-17H2,1-4H3/t20-,23+/m0/s1
• InChIKey: AOKOHWRKTQBTAJ-NZQKXSOJSA-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-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4541495
• LogD (pH = 7.4): 1.1771986
• Log P: 2.844389
• 摩尔折射率: 128.4939 cm^3
• 极化性: 49.809296 Å^3
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.14
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 6