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

• ChemBase ID: 623933
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)c1nccc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)14-10-21(11-15(14)18)16-9-13(5-6-19-16)17(22)20-7-3-4-8-20/h5-6,9,12,14-15H,3-4,7-8,10-11,18H2,1-2H3/t14-,15+/m1/s1
• InChIKey: CGXXVHVBLDSRPV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4908429
• LogD (pH = 7.4): -0.8362073
• Log P: 1.5239941
• Molar Refractivity: 89.1384 cm^3
• Polarizability: 33.726826 Å^3
• Polar Surface Area: 62.46 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: 0.36
• LOG S: -1.71
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3