8-(3-chloropyridin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 864639
• Molecular Formular: C20H23ClN4O
• Molecular Mass: 370.87582
• Monoisotopic Mass: 370.15603906
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncccc1Cl)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1ncccc1Cl
• InChI: InChI=1S/C20H23ClN4O/c21-17-6-3-11-23-19(17)24-12-4-8-20(14-24)9-7-18(26)25(15-20)13-16-5-1-2-10-22-16/h1-3,5-6,10-11H,4,7-9,12-15H2
• InChIKey: ZDETZPGIUFNAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloropyridin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-chloropyridin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(3-chloro-2-pyridinyl)-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.608552
• LogD (pH = 7.4): 2.6897347
• Log P: 2.6908429
• Molar Refractivity: 102.3896 cm^3
• Polarizability: 39.32038 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -2.81
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3