(1R,3S)-N-(2,4-dichlorophenyl)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 576930
• Molecular Formular: C15H18Cl2N2O3
• Molecular Mass: 345.22102
• Monoisotopic Mass: 344.06944781
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Nc1c(cc(cc1)Cl)Cl)CC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C15H18Cl2N2O3/c16-9-1-2-11(10(17)7-9)18-14(22)19-5-3-15(4-6-19)12(20)8-13(15)21/h1-2,7,12-13,20-21H,3-6,8H2,(H,18,22)/t12-,13+
• InChIKey: OOHUKEHFJNRODH-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N-(2,4-dichlorophenyl)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-N-(2,4-dichlorophenyl)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-(2,4-dichlorophenyl)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0548315
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.416711
• LogD (pH = 7.4): 1.4167019
• Log P: 1.4167111
• Molar Refractivity: 85.9526 cm^3
• Polarizability: 32.887856 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.62
• LOG S: -3.1
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 1