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

• ChemBase ID: 431553
• Molecular Formular: C13H21N3OS
• Molecular Mass: 267.39034
• Monoisotopic Mass: 267.14053331
• SMILES: N1(c2nccs2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nccs1
• InChI: InChI=1S/C13H21N3OS/c17-10-12-9-16(13-14-3-6-18-13)8-11(12)7-15-4-1-2-5-15/h3,6,11-12,17H,1-2,4-5,7-10H2/t11-,12-/m1/s1
• InChIKey: JBDZIHPPZSIYFA-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3746498
• LogD (pH = 7.4): -0.84259915
• Log P: 0.8843758
• Molar Refractivity: 74.5801 cm^3
• Polarizability: 28.35226 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.04
• LOG S: -0.11
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4