3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 528971
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(c(ccs1)C)CN(CC1(CCNC1)O)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(CC1(O)CNCC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N3OS/c1-14-5-9-22-16(14)11-20(10-15-4-2-3-7-19-15)13-17(21)6-8-18-12-17/h2-5,7,9,18,21H,6,8,10-13H2,1H3
• InChIKey: AQPUYEIWSZHQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3940988
• LogD (pH = 7.4): -1.2292924
• Log P: 1.7466831
• Molar Refractivity: 89.9382 cm^3
• Polarizability: 35.261093 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -0.42
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6