(3R,4S)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 574113
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H19ClN2O2/c1-20-12-5-10(4-11(16)6-12)15(19)18-7-13(9-2-3-9)14(17)8-18/h4-6,9,13-14H,2-3,7-8,17H2,1H3/t13-,14+/m1/s1
• InChIKey: ZWIUSIDGUZZYMI-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(3-chloro-5-methoxybenzoyl)-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3629591
• LogD (pH = 7.4): -0.35846138
• Log P: 1.6160151
• Molar Refractivity: 78.478 cm^3
• Polarizability: 30.526615 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.15
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3