1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 340436
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCn1nccc1C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1nccc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-9-11-21-24(15)12-10-20(25)23-13-18(19(14-23)22(2)3)16-5-7-17(26-4)8-6-16/h5-9,11,18-19H,10,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: SKYZCUUOSSATEX-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• Synonyms: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4998317
• LogD (pH = 7.4): 0.25127885
• Log P: 1.3783754
• Molar Refractivity: 114.071 cm^3
• Polarizability: 39.588135 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6