[(3R,4R)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 632098
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3S/c1-26-19-4-2-3-16(9-19)21-22-10-20(28-21)14-24-12-17(18(13-24)15-25)11-23-5-7-27-8-6-23/h2-4,9-10,17-18,25H,5-8,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: FPMLILYIMUQQTN-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-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): -2.4548025
• LogD (pH = 7.4): -0.26132834
• Log P: 1.4087192
• Molar Refractivity: 122.1033 cm^3
• Polarizability: 44.0615 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -2.42
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 7