N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide

• ChemBase ID: 714513
• Molecular Formular: C18H33N3O2
• Molecular Mass: 323.47352
• Monoisotopic Mass: 323.25727731
• SMILES: N1(C(=O)C)C[C@H](NC(=O)CN2[C@@H](CCC[C@@H]2C)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1[C@H](C)CCC[C@@H]1C)C(=O)C
• InChI: InChI=1S/C18H33N3O2/c1-5-7-16-10-20(15(4)22)11-17(16)19-18(23)12-21-13(2)8-6-9-14(21)3/h13-14,16-17H,5-12H2,1-4H3,(H,19,23)/t13-,14+,16-,17-/m0/s1
• InChIKey: AWGTWPMYAQIECK-FSDCSDTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-2-[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7386465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1961663
• LogD (pH = 7.4): 0.5736837
• Log P: 1.3306041
• Molar Refractivity: 92.2465 cm^3
• Polarizability: 36.36792 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5