1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 601378
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)c2ccccc2)(CC1)C(=O)N
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)14-11-20(16(22)17(8-9-17)15(18)21)10-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,18,21)/t13-,14+/m1/s1
• InChIKey: NHVQJNFJDXXXTH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(3R*,4S*)-3-(dimethylamino)-4-phenyl-1-pyrrolidinyl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.158142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.167465
• LogD (pH = 7.4): -0.41828948
• Log P: 0.71759826
• Molar Refractivity: 84.796 cm^3
• Polarizability: 33.070137 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.34
• LOG S: -2.42
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4