6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase ID: 324347
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1nc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1cccc(n1)C#N
• InChI: InChI=1S/C19H22N4O/c1-22(2)18-13-23(19-6-4-5-15(11-20)21-19)12-17(18)14-7-9-16(24-3)10-8-14/h4-10,17-18H,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FKDRMWPGEXMRTL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• Synonyms: 6-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08156389
• LogD (pH = 7.4): 1.5091182
• Log P: 3.122324
• Molar Refractivity: 95.5531 cm^3
• Polarizability: 36.28837 Å^3
• Polar Surface Area: 52.39 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: 1.92
• LOG S: -2.45
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 4