(3S,4S)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 528171
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@@H]([C@H](C1)O)N(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc3CCCc3cc2cc1CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C26H31N3O/c1-17-6-4-9-20(10-17)26-22(14-29-15-24(28(2)3)25(30)16-29)12-21-11-18-7-5-8-19(18)13-23(21)27-26/h4,6,9-13,24-25,30H,5,7-8,14-16H2,1-3H3/t24-,25-/m0/s1
• InChIKey: KUHUXJJIBUIDIG-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4156268
• LogD (pH = 7.4): 2.9511232
• Log P: 4.9030313
• Molar Refractivity: 122.8914 cm^3
• Polarizability: 50.284565 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.36
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4