(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-(quinoline-6-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 856344
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C19H25N3O/c1-13(2)16-11-22(12-18(16)21(3)4)19(23)15-7-8-17-14(10-15)6-5-9-20-17/h5-10,13,16,18H,11-12H2,1-4H3/t16-,18+/m0/s1
• InChIKey: UNEJYRQZWOFCTR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-(quinoline-6-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(quinoline-6-carbonyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(6-quinolinylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64019716
• LogD (pH = 7.4): 0.93332666
• Log P: 2.6066506
• Molar Refractivity: 93.0028 cm^3
• Polarizability: 37.185524 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.64
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3