[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 835412
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H26N4O2S/c1-20(5-6-23-2)9-14-10-21(11-15(14)12-22)8-13-3-4-16-17(7-13)19-24-18-16/h3-4,7,14-15,22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WUWJAVKVHDLNRA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5461574
• LogD (pH = 7.4): -1.0190116
• Log P: 1.065542
• Molar Refractivity: 97.9974 cm^3
• Polarizability: 38.680008 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -0.59
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8