7-(pyridin-3-ylmethyl)-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 704300
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)Cc1ccsc1
• InChI: InChI=1S/C20H23N3O2S/c24-18(11-16-4-10-26-14-16)23-9-6-20(15-23)5-2-8-22(19(20)25)13-17-3-1-7-21-12-17/h1,3-4,7,10,12,14H,2,5-6,8-9,11,13,15H2
• InChIKey: CSYGYANJKMQTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyridin-3-ylmethyl)-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(pyridin-3-ylmethyl)-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-pyridinylmethyl)-2-(3-thienylacetyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.4895457
• Log P: 1.4905553
• Molar Refractivity: 101.1556 cm^3
• Polarizability: 38.898937 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4182807

供应商提供(Chembridge)

• Log P: 2.21
• LOG S: -3.01
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0