(1S,5R)-3-[2-(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 452937
• Molecular Formular: C16H18Cl2N2O3
• Molecular Mass: 357.23172
• Monoisotopic Mass: 356.06944781
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H18Cl2N2O3/c17-11-4-5-14(13(18)6-11)23-9-15(21)20-7-10-2-1-3-12(8-20)19-16(10)22/h4-6,10,12H,1-3,7-9H2,(H,19,22)/t10-,12+/m1/s1
• InChIKey: XEFWUITUMZLPIC-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[2-(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.120619
• LogD (pH = 7.4): 2.1206183
• Log P: 2.120619
• Molar Refractivity: 87.08 cm^3
• Polarizability: 34.243816 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.12
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3