N-[(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 680223
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3OC)OC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-12(2)17-10-24(11-18(17)22-14(4)25)20-7-13(3)16-8-15(26-5)9-19(27-6)21(16)23-20/h7-9,12,17-18H,10-11H2,1-6H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: YJSPDJMFWXOSKB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.121792
• LogD (pH = 7.4): 3.211185
• Log P: 3.2124567
• Molar Refractivity: 106.2152 cm^3
• Polarizability: 41.92977 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.85
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5