N-[(3S,4R)-4-(propan-2-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 358491
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-13(2)16-11-23(12-17(16)21-14(3)24)18-15(7-6-8-20-18)19(25)22-9-4-5-10-22/h6-8,13,16-17H,4-5,9-12H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: BYLYRFMRVRIYBQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2048876
• LogD (pH = 7.4): 1.3407758
• Log P: 1.3428407
• Molar Refractivity: 98.5822 cm^3
• Polarizability: 37.105186 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.470706

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.67
• LOG S: -2.28
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4