(1S,5R)-3-(2,4-dichlorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 463340
• Molecular Formular: C14H16Cl2N2O3S
• Molecular Mass: 363.25944
• Monoisotopic Mass: 362.02586874
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H16Cl2N2O3S/c1-17-11-4-2-9(14(17)19)7-18(8-11)22(20,21)13-5-3-10(15)6-12(13)16/h3,5-6,9,11H,2,4,7-8H2,1H3/t9-,11+/m0/s1
• InChIKey: RATHPNNRTUCNBW-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,4-dichlorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,4-dichlorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2,4-dichlorophenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9923878
• LogD (pH = 7.4): 1.9923878
• Log P: 1.9923878
• Molar Refractivity: 85.1636 cm^3
• Polarizability: 34.009247 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.03
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1