2-{[(3S,4R)-3-cyclopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 628067
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C1CC1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-9-8-18(22)20-17-12-21(11-16(17)13-6-7-13)10-14-4-2-3-5-15(14)19(23)24/h2-5,13,16-17H,6-12H2,1H3,(H,20,22)(H,23,24)/t16-,17+/m1/s1
• InChIKey: NZYUHOPUSZMLCJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-3-cyclopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3S,4R)-3-cyclopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 2-({(3S*,4R*)-3-cyclopropyl-4-[(3-methoxypropanoyl)amino]-1-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.219138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3788085
• LogD (pH = 7.4): -1.3872179
• Log P: -1.3778088
• Molar Refractivity: 94.7337 cm^3
• Polarizability: 36.734364 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.74
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8