1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 650837
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-21(16-10-6-3-7-11-16)14-19(23)22-12-17(18(20)13-22)15-8-4-2-5-9-15/h2-11,17-18H,12-14,20H2,1H3/t17-,18+/m1/s1
• InChIKey: MIRWBYTXRYUBOK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: (3R*,4S*)-1-{[methyl(phenyl)amino]acetyl}-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.9377948
• LogD (pH = 7.4): 0.38326585
• Log P: 1.9640281
• Molar Refractivity: 93.2146 cm^3
• Polarizability: 35.977654 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.569489
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.56
• LOG S: -3.64
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1