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

• ChemBase ID: 355005
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H24N4O2S/c22-12-15-11-21(10-14(15)9-20-3-5-23-6-4-20)8-13-1-2-16-17(7-13)19-24-18-16/h1-2,7,14-15,22H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: ZXMNHUSWYZKHII-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.75905
• LogD (pH = 7.4): -0.3693092
• Log P: 0.89401704
• Molar Refractivity: 96.0284 cm^3
• Polarizability: 37.952732 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -0.8
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5