(3R,4S)-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 498555
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)14-10-21(11-15(14)18)16-4-3-13(9-19-16)17(22)20-5-7-23-8-6-20/h3-4,9,12,14-15H,5-8,10-11,18H2,1-2H3/t14-,15+/m1/s1
• InChIKey: PUSKGINVGURMIJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-[5-(4-morpholinylcarbonyl)-2-pyridinyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1161232
• LogD (pH = 7.4): -1.4605176
• Log P: 0.8996961
• Molar Refractivity: 90.6719 cm^3
• Polarizability: 34.427647 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.56
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3