N-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 816990
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCCC1)C(C)C)c1cc(ncc1)C
• Canonical SMILES: O=C(CN1CCCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)17-11-24(16-7-8-21-15(3)10-16)12-18(17)22-19(25)13-23-9-5-4-6-20(23)26/h7-8,10,14,17-18H,4-6,9,11-13H2,1-3H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: LHOXINBUCIFFFJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-(2-methylpyridin-4-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(2-methyl-4-pyridinyl)-3-pyrrolidinyl]-2-(2-oxo-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4819882
• LogD (pH = 7.4): -0.28606424
• Log P: 0.96592784
• Molar Refractivity: 101.6439 cm^3
• Polarizability: 39.07697 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.83
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5