3-[(3R,4S)-3-[2-(2-oxoazepan-1-yl)acetamido]-4-propylpyrrolidin-1-yl]propanamide

• ChemBase ID: 621400
• Molecular Formular: C18H32N4O3
• Molecular Mass: 352.47168
• Monoisotopic Mass: 352.2474409
• SMILES: N1(C(=O)CCCCC1)CC(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCCCCC1=O)CCC(=O)N
• InChI: InChI=1S/C18H32N4O3/c1-2-6-14-11-21(10-8-16(19)23)12-15(14)20-17(24)13-22-9-5-3-4-7-18(22)25/h14-15H,2-13H2,1H3,(H2,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: ZRIHYSXFECUJIO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-[2-(2-oxoazepan-1-yl)acetamido]-4-propylpyrrolidin-1-yl]propanamide
• IUPAC Traditional name: 3-[(3R,4S)-3-[2-(2-oxoazepan-1-yl)acetamido]-4-propylpyrrolidin-1-yl]propanamide
• Synonyms: 3-((3R*,4S*)-3-{[(2-oxo-1-azepanyl)acetyl]amino}-4-propyl-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4999406
• LogD (pH = 7.4): -1.8808175
• Log P: -0.32871842
• Molar Refractivity: 95.9704 cm^3
• Polarizability: 37.60365 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.87
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 8