ethyl 2-(1-{3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate

• ChemBase ID: 464123
• Molecular Formular: C24H32N2O6
• Molecular Mass: 444.52068
• Monoisotopic Mass: 444.22603675
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N2O6/c1-2-30-23(29)14-18-5-3-4-12-26(18)22(28)9-11-24(10-8-21(27)25-24)15-17-6-7-19-20(13-17)32-16-31-19/h6-7,13,18H,2-5,8-12,14-16H2,1H3,(H,25,27)
• InChIKey: PWFFJWOMXGABBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8121915
• LogD (pH = 7.4): 1.8121922
• Log P: 1.8121923
• Molar Refractivity: 116.2207 cm^3
• Polarizability: 45.878014 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -3.19
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7