3,3-dimethyl-1-(2-oxo-2-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethyl)urea

• ChemBase ID: 614856
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC(=O)N(C)C)CC2)CCc1ncccc1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H31N5O3/c1-24(2)20(29)23-15-19(28)25-13-9-21(10-14-25)8-6-18(27)26(16-21)12-7-17-5-3-4-11-22-17/h3-5,11H,6-10,12-16H2,1-2H3,(H,23,29)
• InChIKey: GNPZMQOUUIGSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(2-oxo-2-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethyl)urea
• IUPAC Traditional name: 3,3-dimethyl-1-(2-oxo-2-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethyl)urea
• Synonyms: N,N-dimethyl-N'-{2-oxo-2-[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9085572
• LogD (pH = 7.4): -0.86516863
• Log P: -0.8645842
• Molar Refractivity: 109.3279 cm^3
• Polarizability: 42.230354 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -2.44
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 5