N-(2-{4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase ID: 587885
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)OCCNC(=O)C
• InChI: InChI=1S/C18H27N3O3/c1-3-4-15-11-21(12-17(15)19)18(23)14-5-7-16(8-6-14)24-10-9-20-13(2)22/h5-8,15,17H,3-4,9-12,19H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
• InChIKey: ZTCJEJUEVOVDTR-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• Synonyms: N-[2-(4-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]carbonyl}phenoxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.324823
• LogD (pH = 7.4): -1.326806
• Log P: 0.6551087
• Molar Refractivity: 92.9214 cm^3
• Polarizability: 36.105244 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.03
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7