[(3R,4R)-1-(5-chlorofuran-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 528672
• Molecular Formular: C17H26ClN3O3
• Molecular Mass: 355.85964
• Monoisotopic Mass: 355.16626939
• SMILES: N1(C(=O)c2oc(cc2)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(o1)Cl
• InChI: InChI=1S/C17H26ClN3O3/c1-19-5-2-6-20(8-7-19)9-13-10-21(11-14(13)12-22)17(23)15-3-4-16(18)24-15/h3-4,13-14,22H,2,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: YYCRAFCYJXAIPU-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-chlorofuran-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-chlorofuran-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(5-chloro-2-furoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.992411
• LogD (pH = 7.4): -2.4192474
• Log P: -0.3881346
• Molar Refractivity: 94.9129 cm^3
• Polarizability: 36.354073 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.17
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4