(2E)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 523312
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)/C=C/c1cccnc1
• InChI: InChI=1S/C24H29N3O/c28-23(10-9-22-8-4-14-25-18-22)27-17-13-24(20-27)12-5-15-26(19-24)16-11-21-6-2-1-3-7-21/h1-4,6-10,14,18H,5,11-13,15-17,19-20H2/b10-9+
• InChIKey: XSNWCIGVKMCQAG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 7-(2-phenylethyl)-2-[(2E)-3-(3-pyridinyl)-2-propenoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.6678 cm^3
• Polarizability: 44.025806 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26936734
• LogD (pH = 7.4): 1.2564079
• Log P: 3.11974

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.35