(3R,4S)-4-propyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 855549
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H25N3O/c1-2-5-13-10-20(11-15(13)18)17(21)14-8-12-6-3-4-7-16(12)19-9-14/h8-9,13,15H,2-7,10-11,18H2,1H3/t13-,15-/m0/s1
• InChIKey: XDPUMQNBEFEZAR-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1232594
• LogD (pH = 7.4): -0.08306695
• Log P: 1.8994149
• Molar Refractivity: 83.9661 cm^3
• Polarizability: 32.433018 Å^3
• Polar Surface Area: 59.22 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: 1.73
• LOG S: -2.77
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3