(3S,4S)-4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase ID: 646882
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H27N3O5/c1-29-17-7-5-16(6-8-17)21(27)25-14-18(19(26)15-25)23-9-3-10-24(12-11-23)22(28)20-4-2-13-30-20/h2,4-8,13,18-19,26H,3,9-12,14-15H2,1H3/t18-,19-/m0/s1
• InChIKey: NJCOLXLDZXZOGH-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(2-furoyl)-1,4-diazepan-1-yl]-1-(4-methoxybenzoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.732602
• LogD (pH = 7.4): 0.3685303
• Log P: 0.43851343
• Molar Refractivity: 111.3239 cm^3
• Polarizability: 42.294163 Å^3
• Polar Surface Area: 86.46 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: 0.94
• LOG S: -2.56
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3