1-[(3S,4S)-3-hydroxy-4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 366084
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCn1c(ncc1)C)C)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H28N6O2/c1-14-10-20-24(11-14)6-4-18(26)23-12-16(17(25)13-23)21(3)8-9-22-7-5-19-15(22)2/h5,7,10-11,16-17,25H,4,6,8-9,12-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: OMZWVEYAWWMSAY-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5854926
• LogD (pH = 7.4): -1.3169779
• Log P: -0.4235238
• Molar Refractivity: 110.4662 cm^3
• Polarizability: 38.059456 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.25
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 7