(1R,2R)-2-{ethyl[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amino}cyclohexan-1-ol

• ChemBase ID: 572251
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: c1(CN([C@H]2[C@H](O)CCCC2)CC)c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C19H29NO4/c1-3-20(15-7-4-5-8-16(15)21)13-14-11-18-19(12-17(14)22-2)24-10-6-9-23-18/h11-12,15-16,21H,3-10,13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: DQOONFGVEGBENW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-{ethyl[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-{ethyl[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amino}cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-{ethyl[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61138207
• LogD (pH = 7.4): 1.09511
• Log P: 2.4112384
• Molar Refractivity: 94.011 cm^3
• Polarizability: 36.98321 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -3.17
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5