2-(2-methoxyethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 322663
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cnc(nc2)NC)CCC1=O
• InChI: InChI=1S/C18H27N5O3/c1-19-17-20-10-14(11-21-17)16(25)23-7-3-5-18(13-23)6-4-15(24)22(12-18)8-9-26-2/h10-11H,3-9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: ZLZGYAOIMSTDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-[2-(methylamino)pyrimidine-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818554
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5073268
• LogD (pH = 7.4): -0.50723386
• Log P: -0.50723267
• Molar Refractivity: 99.7855 cm^3
• Polarizability: 36.9606 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.23
• LOG S: -2.1
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5