3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 590973
• Molecular Formular: C18H29N5O4
• Molecular Mass: 379.45396
• Monoisotopic Mass: 379.22195443
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)cn(nc1)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C18H29N5O4/c1-20(10-11-26-3)8-9-23-14-18(27-17(23)25)4-6-22(7-5-18)16(24)15-12-19-21(2)13-15/h12-13H,4-11,14H2,1-3H3
• InChIKey: GOOOMQGIJFFLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2618427
• LogD (pH = 7.4): -1.489935
• Log P: -0.7039973
• Molar Refractivity: 112.1623 cm^3
• Polarizability: 38.424408 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: -1.62
• LOG S: -1.89