2-methoxy-2-methyl-N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propanamide

• ChemBase ID: 780381
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCc1ncccc1)CCC)C(OC)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(OC)(C)C)CCc1ccccn1
• InChI: InChI=1S/C19H31N3O2/c1-5-8-15-13-22(12-10-16-9-6-7-11-20-16)14-17(15)21-18(23)19(2,3)24-4/h6-7,9,11,15,17H,5,8,10,12-14H2,1-4H3,(H,21,23)/t15-,17-/m0/s1
• InChIKey: MTXXQLAMKSMJRK-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methyl-N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 2-methoxy-2-methyl-N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propanamide
• Synonyms: 2-methoxy-2-methyl-N-{(3R*,4S*)-4-propyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58832717
• LogD (pH = 7.4): 1.1853241
• Log P: 2.1813889
• Molar Refractivity: 95.8602 cm^3
• Polarizability: 37.832096 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -1.79
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8