(3S,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol

• ChemBase ID: 592418
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@@H]([C@H](C1)O)N1CCCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCCC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H25ClN4O2/c1-21-15-5-2-4-13(19)18(15)14(20-21)10-22-11-16(17(24)12-22)23-6-3-8-25-9-7-23/h2,4-5,16-17,24H,3,6-12H2,1H3/t16-,17-/m0/s1
• InChIKey: UEPMSKLKZAAFJI-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5887388
• LogD (pH = 7.4): 0.18564361
• Log P: 1.164908
• Molar Refractivity: 109.7371 cm^3
• Polarizability: 39.599083 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.08
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3