1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 694959
• Molecular Formular: C24H34ClN3O3
• Molecular Mass: 447.99806
• Monoisotopic Mass: 447.22886964
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1C[C@@H]1CCCN2[C@@H]1CCCC2)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H34ClN3O3/c25-20-13-23-22(30-16-31-23)12-18(20)14-26-9-8-19-6-7-24(29)28(19)15-17-4-3-11-27-10-2-1-5-21(17)27/h12-13,17,19,21,26H,1-11,14-16H2/t17-,19?,21+/m0/s1
• InChIKey: VGGDMNISFGKUKC-PRZWFREHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4497488
• LogD (pH = 7.4): -0.39620987
• Log P: 2.7902381
• Molar Refractivity: 121.5814 cm^3
• Polarizability: 48.0469 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -1.73
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7