(3S,4S)-1-(2,8-dimethylquinoline-4-carbonyl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 598553
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O2/c1-14-7-6-8-16-17(11-15(2)22-20(14)16)21(26)24-12-18(19(25)13-24)23-9-4-3-5-10-23/h6-8,11,18-19,25H,3-5,9-10,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: BWVWFVUOSRJLHD-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,8-dimethylquinoline-4-carbonyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,8-dimethylquinoline-4-carbonyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2,8-dimethylquinolin-4-yl)carbonyl]-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51359195
• LogD (pH = 7.4): 1.2615479
• Log P: 2.2006023
• Molar Refractivity: 102.3086 cm^3
• Polarizability: 40.57785 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.39
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2