(3R,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine

• ChemBase ID: 780639
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@@H]([C@H](C1)N(C)C)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]([C@H](C1)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20(2)17-13-21(12-16(17)15-8-5-4-6-9-15)18(22)19(14-23-3)10-7-11-19/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YQEVPMNCVABMOW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-N,N-dimethyl-4-phenyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74529725
• LogD (pH = 7.4): 1.0038768
• Log P: 2.1397722
• Molar Refractivity: 92.3835 cm^3
• Polarizability: 36.23897 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.96
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5