8-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 471158
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2nnn(c2)CCN)CCC1=O
• InChI: InChI=1S/C18H30N6O2/c1-2-3-9-22-13-18(7-5-16(22)25)6-4-10-23(14-18)17(26)15-12-24(11-8-19)21-20-15/h12H,2-11,13-14,19H2,1H3
• InChIKey: XCWMDAQUYBMLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7285576
• LogD (pH = 7.4): -1.9008124
• Log P: 0.27143878
• Molar Refractivity: 110.6497 cm^3
• Polarizability: 37.963676 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.82
• LOG S: -2.45
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 6