(3S,5R)-1-(2H-1,3-benzodioxole-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 519255
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H](C(=O)N2CCCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)N1CCCC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O6/c22-17(12-3-4-15-16(8-12)27-11-26-15)21-9-13(7-14(10-21)19(24)25)18(23)20-5-1-2-6-20/h3-4,8,13-14H,1-2,5-7,9-11H2,(H,24,25)/t13-,14+/m1/s1
• InChIKey: LYNIZGBOQDHXDY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2H-1,3-benzodioxole-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2H-1,3-benzodioxole-5-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6921751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2580445
• LogD (pH = 7.4): -2.760271
• Log P: 0.5483488
• Molar Refractivity: 94.1671 cm^3
• Polarizability: 36.27966 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -2.95
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 3