(3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol

• ChemBase ID: 333356
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN([C@@H]1[C@H](CN(C1)Cc1c(ccs1)C)O)C2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)[nH]c1c2cccc1)Cc1sccc1C
• InChI: InChI=1S/C21H25N3OS/c1-14-7-9-26-21(14)13-23-11-19(20(25)12-23)24-8-6-16-15-4-2-3-5-17(15)22-18(16)10-24/h2-5,7,9,19-20,22,25H,6,8,10-13H2,1H3/t19-,20-/m0/s1
• InChIKey: VOVGNXKJHZPDNX-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-methylthiophen-2-yl)methyl]-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3-methyl-2-thienyl)methyl]-4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1893267
• LogD (pH = 7.4): 1.7760009
• Log P: 3.400622
• Molar Refractivity: 107.1008 cm^3
• Polarizability: 42.416065 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.02
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 3