(3R,4S)-4-cyclopropyl-1-(2,6-difluoro-4-methoxybenzoyl)pyrrolidin-3-amine

• ChemBase ID: 620562
• Molecular Formular: C15H18F2N2O2
• Molecular Mass: 296.3124264
• Monoisotopic Mass: 296.13363427
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H18F2N2O2/c1-21-9-4-11(16)14(12(17)5-9)15(20)19-6-10(8-2-3-8)13(18)7-19/h4-5,8,10,13H,2-3,6-7,18H2,1H3/t10-,13+/m1/s1
• InChIKey: HGMSOZNXSXPBHR-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(2,6-difluoro-4-methoxybenzoyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(2,6-difluoro-4-methoxybenzoyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(2,6-difluoro-4-methoxybenzoyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6815999
• LogD (pH = 7.4): -0.6771015
• Log P: 1.2973744
• Molar Refractivity: 74.106 cm^3
• Polarizability: 28.079891 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: 0.44
• LOG S: -1.74
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3