N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 476405
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@H](NC2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H30N4O3/c1-14-4-3-5-20(27)24(14)13-10-19(26)22-18-7-6-17(18)21-16-8-11-23(12-9-16)15(2)25/h3-5,16-18,21H,6-13H2,1-2H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: FCVZQVLNPAVDLD-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• Synonyms: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.682472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2004375
• LogD (pH = 7.4): -3.2049341
• Log P: -1.0110312
• Molar Refractivity: 105.5921 cm^3
• Polarizability: 40.065155 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -2.46
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6