N-[(3S,5S)-5-(azepane-1-carbonyl)-1-methylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 438697
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)CCOC)C)N1CCCCCC1
• Canonical SMILES: COCCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C16H29N3O3/c1-18-12-13(17-15(20)7-10-22-2)11-14(18)16(21)19-8-5-3-4-6-9-19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: QAPYUZOJYYXGJR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(azepane-1-carbonyl)-1-methylpyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3S,5S)-5-(azepane-1-carbonyl)-1-methylpyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-[(3S,5S)-5-(azepan-1-ylcarbonyl)-1-methylpyrrolidin-3-yl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.623861
• LogD (pH = 7.4): -0.2864509
• Log P: -0.15159076
• Molar Refractivity: 85.2896 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -2.88
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5