8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 764598
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C)CCCc1ccncc1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(=O)N(C(=O)N3C)CCCc2ccncc2)cc2c1OCO2
• InChI: InChI=1S/C25H30N4O5/c1-27-24(31)29(11-3-4-18-5-9-26-10-6-18)23(30)25(27)7-12-28(13-8-25)16-19-14-20(32-2)22-21(15-19)33-17-34-22/h5-6,9-10,14-15H,3-4,7-8,11-13,16-17H2,1-2H3
• InChIKey: ZYUDRBPGKXEXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.85887796
• LogD (pH = 7.4): 1.0147237
• Log P: 1.6821508
• Molar Refractivity: 124.9848 cm^3
• Polarizability: 48.621094 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.36
• LOG S: -2.89
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6