1-methyl-8-(pyridin-3-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 343477
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O2/c1-25-21(29)27(13-3-5-18-6-11-23-12-7-18)20(28)22(25)8-14-26(15-9-22)17-19-4-2-10-24-16-19/h2,4,6-7,10-12,16H,3,5,8-9,13-15,17H2,1H3
• InChIKey: HYQWXOQLRUVHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-(pyridin-3-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-methyl-8-(pyridin-3-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-methyl-8-(3-pyridinylmethyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 42.70756 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7841663
• LogD (pH = 7.4): 0.10502265
• Log P: 0.9989162
• Molar Refractivity: 110.5978 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -2.8