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

• ChemBase ID: 568785
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCCc1cccnc1
• InChI: InChI=1S/C23H29N5O2/c1-2-28-22(30)27(14-6-8-19-7-5-12-24-17-19)21(29)23(28)10-15-26(16-11-23)18-20-9-3-4-13-25-20/h3-5,7,9,12-13,17H,2,6,8,10-11,14-16,18H2,1H3
• InChIKey: MLXFNMTWPAGEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5781683
• LogD (pH = 7.4): 1.1198047
• Log P: 1.437196
• Molar Refractivity: 114.8242 cm^3
• Polarizability: 44.548866 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -3.21
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6