(3R,4S)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine

• ChemBase ID: 571557
• Molecular Formular: C17H18F3N3
• Molecular Mass: 321.3401296
• Monoisotopic Mass: 321.14528225
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)13-3-1-2-11-15(6-7-22-16(11)13)23-8-12(10-4-5-10)14(21)9-23/h1-3,6-7,10,12,14H,4-5,8-9,21H2/t12-,14+/m1/s1
• InChIKey: TXVDKZGWCHKEIT-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9401418
• LogD (pH = 7.4): 0.59214026
• Log P: 3.0151963
• Molar Refractivity: 82.6618 cm^3
• Polarizability: 31.973562 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -2.72
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3