N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase ID: 637217
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: O=C(Cn1c(C)cc(=O)c2c1cccc2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-13-9-20(26)16-5-3-4-6-19(16)24(13)12-21(27)22-18-11-23(14(2)25)10-17(18)15-7-8-15/h3-6,9,15,17-18H,7-8,10-12H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
• InChIKey: MRRHIQOPIUEIAU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxoquinolin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8235769
• LogD (pH = 7.4): 0.82357794
• Log P: 0.82357794
• Molar Refractivity: 104.4968 cm^3
• Polarizability: 39.138527 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -2.88
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4