(3S,4S)-1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 847638
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1(c(CN2C[C@@H]([C@H](C2)O)N2CCOCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H23ClN4O2/c19-14-3-4-18(20-10-14)23-5-1-2-15(23)11-21-12-16(17(24)13-21)22-6-8-25-9-7-22/h1-5,10,16-17,24H,6-9,11-13H2/t16-,17-/m0/s1
• InChIKey: YKGKZABHMASGQH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7410307
• LogD (pH = 7.4): 1.0356477
• Log P: 1.8350433
• Molar Refractivity: 107.9493 cm^3
• Polarizability: 38.100803 Å^3
• Polar Surface Area: 53.76 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: 2.1
• LOG S: -1.57
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4