8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 832265
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O5/c1-34-15-14-31-26(33)30(11-3-5-21-4-2-10-28-19-21)25(32)27(31)8-12-29(13-9-27)20-22-6-7-23-24(18-22)36-17-16-35-23/h2,4,6-7,10,18-19H,3,5,8-9,11-17,20H2,1H3
• InChIKey: MZQRFNHDXAWVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-[3-(3-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): -1.0400423
• LogD (pH = 7.4): 0.825197
• Log P: 1.6827456
• Molar Refractivity: 134.7556 cm^3
• Polarizability: 52.310802 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.0
• LOG S: -3.34
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 8