{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}urea

• ChemBase ID: 520609
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CNC(=O)N)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c21-19(26)22-14-18(25)24-13-10-20(16-24)9-5-12-23(15-20)11-4-8-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2,(H3,21,22,26)
• InChIKey: MLGXORKKZGVRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethylurea
• Synonyms: N-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3846457
• LogD (pH = 7.4): -1.0520145
• Log P: 0.9837203
• Molar Refractivity: 102.4897 cm^3
• Polarizability: 39.656345 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.25
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6