N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 462279
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(Cc2c(nccc2)N)C[C@H](NC(=O)CN2C(=O)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCC1=O)Cc1cccnc1N
• InChI: InChI=1S/C19H29N5O2/c1-2-5-14-10-23(11-15-6-3-8-21-19(15)20)12-16(14)22-17(25)13-24-9-4-7-18(24)26/h3,6,8,14,16H,2,4-5,7,9-13H2,1H3,(H2,20,21)(H,22,25)/t14-,16-/m0/s1
• InChIKey: ZUCGTCZOCYTCKP-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.347127
• LogD (pH = 7.4): -0.5423371
• Log P: 0.14642307
• Molar Refractivity: 101.6318 cm^3
• Polarizability: 38.843822 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.23
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7