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

• ChemBase ID: 418781
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)/C=C/c1cccnc1
• InChI: InChI=1S/C25H31N3O/c29-24(12-11-23-9-4-15-26-19-23)28-18-14-25(21-28)13-6-17-27(20-25)16-5-10-22-7-2-1-3-8-22/h1-4,7-9,11-12,15,19H,5-6,10,13-14,16-18,20-21H2/b12-11+
• InChIKey: RSJCYBAKHPGXQW-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11221114
• LogD (pH = 7.4): 1.49911
• Log P: 3.5643086
• Molar Refractivity: 119.2688 cm^3
• Polarizability: 45.872196 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.82
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6