(3S,4S)-1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 451786
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCCc1c(OC)cccc1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13(2)15-10-21(11-16(15)19(23)24)12-18(22)20-9-8-14-6-4-5-7-17(14)25-3/h4-7,13,15-16H,8-12H2,1-3H3,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: JMLSYBNOYVABPT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-(2-{[2-(2-methoxyphenyl)ethyl]amino}-2-oxoethyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.575307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9074078
• LogD (pH = 7.4): -0.91840744
• Log P: -0.9049222
• Molar Refractivity: 95.8705 cm^3
• Polarizability: 37.471355 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: 2.93
• LOG S: -4.24
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8