2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase ID: 632949
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC)CCCC3
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc2c1[nH]c1c2CCCC1)CC
• InChI: InChI=1S/C23H33N3O3/c1-2-25(10-11-27)12-16-13-26(14-17(16)15-28)23(29)20-8-5-7-19-18-6-3-4-9-21(18)24-22(19)20/h5,7-8,16-17,24,27-28H,2-4,6,9-15H2,1H3/t16-,17-/m1/s1
• InChIKey: YMONGBWRFXRMDA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• Synonyms: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(2,3,4,9-tetrahydro-1H-carbazol-8-ylcarbonyl)pyrrolidin-3-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.009202
• LogD (pH = 7.4): -0.56458944
• Log P: 1.3073
• Molar Refractivity: 116.4417 cm^3
• Polarizability: 45.29926 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -3.1
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7