9-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 629476
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1Oc3c(OC1)cccc3)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)CC2COc3c(O2)cccc3)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-25-13-12-23-16-21(7-6-20(23)24)8-10-22(11-9-21)14-17-15-26-18-4-2-3-5-19(18)27-17/h2-5,17H,6-16H2,1H3
• InChIKey: TYLDUBMPPJWVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3966211
• LogD (pH = 7.4): 0.36745545
• Log P: 1.4023578
• Molar Refractivity: 102.9103 cm^3
• Polarizability: 40.554543 Å^3
• Polar Surface Area: 51.24 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: 2.11
• LOG S: -3.73
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5