(3S,4R)-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 693692
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1nccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)16-12-23(13-17(16)21(3)4)18-11-15(5-6-20-18)19(24)22-7-9-25-10-8-22/h5-6,11,14,16-17H,7-10,12-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: FUCAYENKEOUAMB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[4-(4-morpholinylcarbonyl)-2-pyridinyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6327348
• LogD (pH = 7.4): -0.2348953
• Log P: 1.7153244
• Molar Refractivity: 100.7412 cm^3
• Polarizability: 38.10601 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -2.96
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4