1-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one

• ChemBase ID: 549943
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12c(CN3CC4(N(CC3)C)CCN(C(=O)C(C)C)CC4)cccc1non2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1cccc2c1non2)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19(26)25-9-7-20(8-10-25)14-24(12-11-23(20)3)13-16-5-4-6-17-18(16)22-27-21-17/h4-6,15H,7-14H2,1-3H3
• InChIKey: PEUKFGQWAFNESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
• Synonyms: 4-(2,1,3-benzoxadiazol-4-ylmethyl)-9-isobutyryl-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5439234
• LogD (pH = 7.4): 0.14063974
• Log P: 1.5327761
• Molar Refractivity: 105.5409 cm^3
• Polarizability: 41.553547 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 3