8-(2-amino-2-methylpropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 495448
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C(N)(C)C)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H28N4O2/c1-18(2,20)17(25)22-11-3-7-19(13-22)8-4-16(24)23(14-19)12-15-5-9-21-10-6-15/h5-6,9-10H,3-4,7-8,11-14,20H2,1-2H3
• InChIKey: NJWADEHVWHVVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-2-methylpropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-2-methylpropanoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-methylalanyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8484323
• LogD (pH = 7.4): -1.2129927
• Log P: 0.04171558
• Molar Refractivity: 96.29 cm^3
• Polarizability: 37.69644 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -1.87
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3