3-(1H-1,2,3-benzotriazol-1-yl)-1-{3,9-diazaspiro[5.5]undecan-3-yl}propan-1-one

• ChemBase ID: 709383
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1nc2c(n1CCC(=O)N1CCC3(CC1)CCNCC3)cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H25N5O/c24-17(5-12-23-16-4-2-1-3-15(16)20-21-23)22-13-8-18(9-14-22)6-10-19-11-7-18/h1-4,19H,5-14H2
• InChIKey: FKSLQBIRHDOKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{3,9-diazaspiro[5.5]undecan-3-yl}propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-{3,9-diazaspiro[5.5]undecan-3-yl}propan-1-one
• Synonyms: 3-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.153096
• LogD (pH = 7.4): -1.6798937
• Log P: 1.0778519
• Molar Refractivity: 104.0696 cm^3
• Polarizability: 37.147675 Å^3
• Polar Surface Area: 63.05 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: 1.7
• LOG S: -3.04
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3