1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one

• ChemBase ID: 367059
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)Cc2nccnc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cnccn1
• InChI: InChI=1S/C19H24N4O2/c1-22(2)18-13-23(19(24)10-15-11-20-8-9-21-15)12-17(18)14-4-6-16(25-3)7-5-14/h4-9,11,17-18H,10,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: YKGLBTKWVVHMKA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(pyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(pyrazin-2-yl)ethanone
• Synonyms: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyrazin-2-ylacetyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2536085
• LogD (pH = 7.4): -0.50287277
• Log P: 0.6242117
• Molar Refractivity: 95.8557 cm^3
• Polarizability: 37.38116 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.26
• LOG S: -3.21
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5