(3E)-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}pent-3-en-1-one

• ChemBase ID: 399361
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: c1(sc(C2N(C(=O)C/C=C/C)CCC2)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: C/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H29N3O2S/c1-3-4-8-19(24)23-13-5-7-16(23)17-9-10-18(26-17)20(25)22-12-6-11-21(2)14-15-22/h3-4,9-10,16H,5-8,11-15H2,1-2H3/b4-3+
• InChIKey: ACXVHIVQAROPMO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}pent-3-en-1-one
• Synonyms: 1-methyl-4-[(5-{1-[(3E)-3-pentenoyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24882329
• LogD (pH = 7.4): 1.8135122
• Log P: 2.0852456
• Molar Refractivity: 107.4899 cm^3
• Polarizability: 40.49483 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -2.72
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4