2-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 455095
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N1(CC2(CN(CCC2)CCOC)CC1)C1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H35N3O3/c1-27-14-13-24-9-2-7-23(16-24)8-12-26(17-23)19-5-10-25(11-6-19)20-3-4-21-22(15-20)29-18-28-21/h3-4,15,19H,2,5-14,16-18H2,1H3
• InChIKey: OFKQSYHYACMMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.3312826
• LogD (pH = 7.4): -0.9803826
• Log P: 2.232136
• Molar Refractivity: 115.5297 cm^3
• Polarizability: 44.954586 Å^3
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -1.4
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 4