(1R,3S)-7-(6-chloro-2H-chromene-3-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 573818
• Molecular Formular: C20H24ClNO5
• Molecular Mass: 393.86126
• Monoisotopic Mass: 393.13430055
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)C1=Cc2c(OC1)ccc(c2)Cl)O
• InChI: InChI=1S/C20H24ClNO5/c21-15-1-2-16-13(10-15)9-14(12-27-16)19(25)22-5-3-20(4-6-22)17(24)11-18(20)26-8-7-23/h1-2,9-10,17-18,23-24H,3-8,11-12H2/t17-,18+/m1/s1
• InChIKey: FKCGQLVXGKJTMI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(6-chloro-2H-chromene-3-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(6-chloro-2H-chromene-3-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(6-chloro-2H-chromen-3-yl)carbonyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69310814
• LogD (pH = 7.4): 0.69310904
• Log P: 0.69310904
• Molar Refractivity: 101.8094 cm^3
• Polarizability: 39.499886 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.53
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4