3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 449273
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-24-13-19(7-3-8-19)18(23)21-9-6-15(12-21)10-14-4-2-5-16(11-14)17(20)22/h2,4-5,11,15H,3,6-10,12-13H2,1H3,(H2,20,22)
• InChIKey: XPFXOKNUOIPICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7595804
• LogD (pH = 7.4): 1.7595816
• Log P: 1.7595816
• Molar Refractivity: 93.0734 cm^3
• Polarizability: 35.706177 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.72
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6