1-[1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

• ChemBase ID: 511343
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: C12(N(CCN(C1)Cc1cnccc1)C)CCN(C(=O)CCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-26-16-17-27(19-22-8-5-13-25-18-22)20-24(26)11-14-28(15-12-24)23(29)10-9-21-6-3-2-4-7-21/h2-8,13,18H,9-12,14-17,19-20H2,1H3
• InChIKey: VAOWXGPLMRMCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
• Synonyms: 1-methyl-9-(3-phenylpropanoyl)-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.93531543
• LogD (pH = 7.4): 0.8064716
• Log P: 2.0004673
• Molar Refractivity: 117.4287 cm^3
• Polarizability: 45.785946 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -2.48
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5