N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 449892
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-15-4-6-17(7-5-15)19-13-25(14-20(19)24-22(27)18-8-9-18)21(26)11-16-3-2-10-23-12-16/h2-7,10,12,18-20H,8-9,11,13-14H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: ZPVDSMDCGZVJMQ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-pyridinylacetyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9089941
• Log P: 1.910141
• Molar Refractivity: 103.7363 cm^3
• Polarizability: 40.15834 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.388448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8291069

供应商提供(Chembridge)

• Log P: 1.86
• LOG S: -2.14
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1