1-(adamantan-2-ylmethyl)-5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 574007
• Molecular Formular: C25H33ClN2O3
• Molecular Mass: 444.99412
• Monoisotopic Mass: 444.21797061
• SMILES: N1(CC2C3CC4CC2CC(C3)C4)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1CC1C2CC3CC1CC(C2)C3)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H33ClN2O3/c26-22-11-24-23(30-14-31-24)10-19(22)12-27-4-3-20-1-2-25(29)28(20)13-21-17-6-15-5-16(8-17)9-18(21)7-15/h10-11,15-18,20-21,27H,1-9,12-14H2
• InChIKey: SPOHSJVVVQWXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-ylmethyl)-5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(adamantan-2-ylmethyl)-5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-adamantylmethyl)-5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75305223
• LogD (pH = 7.4): 2.3455663
• Log P: 3.6860492
• Molar Refractivity: 119.9339 cm^3
• Polarizability: 47.63297 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.96
• LOG S: -3.71
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7