(3S)-4-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-ethylmorpholine

• ChemBase ID: 824225
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1cc(c(N2CCCC2)cc1)Cl
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C17H23ClN2O2/c1-2-14-12-22-10-9-20(14)17(21)13-5-6-16(15(18)11-13)19-7-3-4-8-19/h5-6,11,14H,2-4,7-10,12H2,1H3/t14-/m0/s1
• InChIKey: QNDYDJOZXTYVAD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-ethylmorpholine
• Synonyms: (3S)-4-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1097155
• LogD (pH = 7.4): 3.1097212
• Log P: 3.1097212
• Molar Refractivity: 89.7215 cm^3
• Polarizability: 33.83638 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.58
• LOG S: -3.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3