(3R,4R)-4-methyl-3-(propan-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 329462
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H26N2O2/c1-12(2)18(22)11-20(10-13(18)3)17(21)15-8-14-6-4-5-7-16(14)19-9-15/h8-9,12-13,22H,4-7,10-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: UQGRBQWQVRCMNR-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-methyl-3-(propan-2-yl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-4-methyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-4-methyl-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2425265
• LogD (pH = 7.4): 2.2846644
• Log P: 2.2852314
• Molar Refractivity: 86.7404 cm^3
• Polarizability: 33.36905 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -2.88
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2