(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 836377
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(C1CCCC1)C)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O5/c1-21(14-4-2-3-5-14)11-19(23)22-9-15(16(10-22)20(24)25)13-6-7-17-18(8-13)27-12-26-17/h6-8,14-16H,2-5,9-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: HUSCMUVMWYRCPM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[cyclopentyl(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(N-cyclopentyl-N-methylglycyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.12
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.56

JChem

• Molar Refractivity: 98.0619 cm^3
• Polarizability: 38.564655 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.632169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1629264
• LogD (pH = 7.4): -1.1881661
• Log P: -1.1604803