3,3-dimethyl-1-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea

• ChemBase ID: 651437
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N(C)C)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H29N5O3/c1-23(2)19(28)22-12-18(27)24-11-3-7-20(14-24)8-4-17(26)25(15-20)13-16-5-9-21-10-6-16/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H,22,28)
• InChIKey: DSTOPDIDNKDSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• Synonyms: N,N-dimethyl-N'-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1367652
• LogD (pH = 7.4): -1.0287809
• Log P: -1.0271614
• Molar Refractivity: 104.9967 cm^3
• Polarizability: 40.392914 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -1.98
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4