1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 604137
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H27N3O3S/c1-13-16(24-12-18-13)2-3-17(22)20-9-14(15(10-20)11-21)8-19-4-6-23-7-5-19/h12,14-15,21H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: NGKNCXGOWKKWEX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: [(3R*,4R*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1991894
• LogD (pH = 7.4): -0.73924613
• Log P: -0.5456799
• Molar Refractivity: 94.2655 cm^3
• Polarizability: 36.439594 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.4
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6