(2-oxo-2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}ethyl)urea

• ChemBase ID: 566024
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N)CCC2)CCc1ncccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C19H27N5O3/c20-18(27)22-12-17(26)23-10-3-7-19(13-23)8-5-16(25)24(14-19)11-6-15-4-1-2-9-21-15/h1-2,4,9H,3,5-8,10-14H2,(H3,20,22,27)
• InChIKey: PHAZIZDZQWOQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxo-2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}ethyl)urea
• IUPAC Traditional name: 2-oxo-2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}ethylurea
• Synonyms: N-{2-oxo-2-[9-oxo-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2000018
• LogD (pH = 7.4): -1.1566133
• Log P: -1.1560289
• Molar Refractivity: 99.3805 cm^3
• Polarizability: 38.56166 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.55
• LOG S: -1.46
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 5