(3R,4R)-3-cyclobutyl-4-methyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 854270
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-14-12-22(13-19(14,24)16-3-2-4-16)17-11-15(5-6-20-17)18(23)21-7-9-25-10-8-21/h5-6,11,14,16,24H,2-4,7-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: ZHCAAMVHRHAIME-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(4-morpholinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3724236
• LogD (pH = 7.4): 1.4232143
• Log P: 1.4239048
• Molar Refractivity: 96.2974 cm^3
• Polarizability: 36.491642 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.79
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3