N-[(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 381667
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2cnc(cc2)N)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)c1ccc(nc1)N
• InChI: InChI=1S/C21H24N4O2/c1-13-2-4-14(5-3-13)17-11-25(12-18(17)24-20(26)15-6-7-15)21(27)16-8-9-19(22)23-10-16/h2-5,8-10,15,17-18H,6-7,11-12H2,1H3,(H2,22,23)(H,24,26)/t17-,18+/m0/s1
• InChIKey: NOAWVLPCBSSKET-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-[(6-amino-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5108432
• LogD (pH = 7.4): 1.6925684
• Log P: 1.6955072
• Molar Refractivity: 104.6988 cm^3
• Polarizability: 39.247204 Å^3
• Polar Surface Area: 88.32 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: 1.59
• LOG S: -3.21
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4