(4aS,8aR)-2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-decahydroisoquinoline

• ChemBase ID: 407083
• Molecular Formular: C22H32N2O4S
• Molecular Mass: 420.56548
• Monoisotopic Mass: 420.20827851
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3C[C@H]4[C@H](CC3)CCCC4)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H32N2O4S/c1-29(26,27)24-13-10-20(11-14-24)28-21-8-4-7-18(15-21)22(25)23-12-9-17-5-2-3-6-19(17)16-23/h4,7-8,15,17,19-20H,2-3,5-6,9-14,16H2,1H3/t17-,19-/m0/s1
• InChIKey: DLGJNHMXVSZJMD-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7900755
• LogD (pH = 7.4): 1.7900758
• Log P: 1.7900758
• Molar Refractivity: 113.2783 cm^3
• Polarizability: 44.604774 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -4.62
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3