2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 666788
• Molecular Formular: C18H22ClNO5
• Molecular Mass: 367.82398
• Monoisotopic Mass: 367.11865049
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H22ClNO5/c19-12-9-14-13(24-5-6-25-14)7-11(12)8-17(23)20-3-1-18(2-4-20)15(21)10-16(18)22/h7,9,15-16,21-22H,1-6,8,10H2/t15-,16+
• InChIKey: XMVHLHRPXLWIRX-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25243977
• LogD (pH = 7.4): 0.25243974
• Log P: 0.2524398
• Molar Refractivity: 91.6953 cm^3
• Polarizability: 36.010002 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.0
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 2