8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 829773
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O5/c1-32-14-4-11-29-24(31)28(17-20-5-2-3-10-26-20)23(30)25(29)8-12-27(13-9-25)16-19-6-7-21-22(15-19)34-18-33-21/h2-3,5-7,10,15H,4,8-9,11-14,16-18H2,1H3
• InChIKey: PUQBCDFFGVVCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4171631
• LogD (pH = 7.4): 0.37335947
• Log P: 1.2010484
• Molar Refractivity: 124.5523 cm^3
• Polarizability: 48.634186 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.03
• LOG S: -2.1
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 7