[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 469101
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H24N4OS/c22-12-15-11-21(10-14(15)9-20-5-1-2-6-20)8-13-3-4-16-17(7-13)19-23-18-16/h3-4,7,14-15,22H,1-2,5-6,8-12H2/t14-,15-/m1/s1
• InChIKey: GJORMOLAWSJVDJ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2866938
• LogD (pH = 7.4): -1.1940937
• Log P: 1.518315
• Molar Refractivity: 94.4949 cm^3
• Polarizability: 37.260258 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.62
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5