(1R,3S)-7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 511121
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1c(cc3c(c1)OCCCO3)OC)CC2
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C19H27NO5/c1-23-14-10-16-15(24-7-2-8-25-16)9-13(14)12-20-5-3-19(4-6-20)17(21)11-18(19)22/h9-10,17-18,21-22H,2-8,11-12H2,1H3/t17-,18+
• InChIKey: BSDFDLJZFNIUFG-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.812377
• LogD (pH = 7.4): -0.1607915
• Log P: 0.21392255
• Molar Refractivity: 93.8386 cm^3
• Polarizability: 36.89688 Å^3
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -1.21
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 3