4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-hydroxyphenyl)-4-oxobutanamide

• ChemBase ID: 424147
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C20H30N4O3/c1-22-10-8-20(9-11-22)15-24(13-12-23(20)2)19(27)7-6-18(26)21-16-4-3-5-17(25)14-16/h3-5,14,25H,6-13,15H2,1-2H3,(H,21,26)
• InChIKey: OUZHDFIBACROJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-hydroxyphenyl)-4-oxobutanamide
• IUPAC Traditional name: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-N-(3-hydroxyphenyl)-4-oxobutanamide
• Synonyms: 4-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-(3-hydroxyphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.434047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7797744
• LogD (pH = 7.4): -1.4524214
• Log P: -0.31636697
• Molar Refractivity: 106.8016 cm^3
• Polarizability: 40.721203 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.12
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4