[(3R,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 866225
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c1-23-16-8-13(2-3-18-16)17(22)20-10-14(15(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,14-15,21H,4-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: PEOAGHGDWWNETC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(2-methoxyisonicotinoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2812784
• LogD (pH = 7.4): -0.850961
• Log P: -0.6739025
• Molar Refractivity: 90.4949 cm^3
• Polarizability: 34.626064 Å^3
• Polar Surface Area: 75.13 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: -1.01
• LOG S: -2.09
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 5