1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 539547
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O/c1-12-15(13(2)21-20-12)8-9-18(23)22-10-16(17(19)11-22)14-6-4-3-5-7-14/h3-7,16-17H,8-11,19H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: CJEUZDGFQHFXLM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8098223
• LogD (pH = 7.4): -0.4853958
• Log P: 1.0954334
• Molar Refractivity: 92.0386 cm^3
• Polarizability: 35.14906 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.18
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4