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 ID: 482656
• Molecular Formular: C26H36N2O5
• Molecular Mass: 456.57444
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: methyl 3-{(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4541495
• LogD (pH = 7.4): 1.1771986
• Log P: 2.844389
• Molar Refractivity: 128.4939 cm^3
• Polarizability: 49.809296 Å^3
• Polar Surface Area: 64.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.15
• LOG S: -3.14
• Polar Surface Area: 64.38 Å^2
• Rotatable Bonds: 6