(3S,4S)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 820115
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H29N3O4/c23-18-14-22(13-17(18)21-7-10-25-11-8-21)19(24)15-3-5-20(6-4-15)12-16-2-1-9-26-16/h1-2,9,15,17-18,23H,3-8,10-14H2/t17-,18-/m0/s1
• InChIKey: HXOUNVVWTOELEC-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5874324
• LogD (pH = 7.4): -1.1683328
• Log P: -0.25353935
• Molar Refractivity: 97.7464 cm^3
• Polarizability: 38.23233 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.8
• LOG S: -2.48
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4