methyl 3-[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]-5-methoxybenzoate

• ChemBase ID: 701496
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H26N2O5/c1-5-6-13-10-21(11-17(13)20-12(2)22)18(23)14-7-15(19(24)26-4)9-16(8-14)25-3/h7-9,13,17H,5-6,10-11H2,1-4H3,(H,20,22)/t13-,17-/m1/s1
• InChIKey: FZJQWQYAHOJXGT-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]-5-methoxybenzoate
• Synonyms: methyl 3-{[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]carbonyl}-5-methoxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4555693
• LogD (pH = 7.4): 1.4555695
• Log P: 1.4555695
• Molar Refractivity: 96.9969 cm^3
• Polarizability: 37.20237 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.22
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7