N-({6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 352589
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H22N4O/c1-10(20)17-6-11-2-5-15(18-7-11)19-8-13(12-3-4-12)14(16)9-19/h2,5,7,12-14H,3-4,6,8-9,16H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: YUHQKIOHJAOOLV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide
• Synonyms: N-({6-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7557826
• LogD (pH = 7.4): -2.0591853
• Log P: 0.30109328
• Molar Refractivity: 78.8406 cm^3
• Polarizability: 30.25743 Å^3
• Polar Surface Area: 71.25 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: -0.62
• LOG S: -1.98
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4