2-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 711375
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)c1nncn1C)CCNCC2
• InChI: InChI=1S/C18H30N6O/c1-22-12-18(5-7-19-8-6-18)11-15(22)17(25)24-9-3-14(4-10-24)16-21-20-13-23(16)2/h13-15,19H,3-12H2,1-2H3
• InChIKey: BHNALHNTKFAEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.0688496
• LogD (pH = 7.4): -4.8484316
• Log P: -0.93313324
• Molar Refractivity: 99.3791 cm^3
• Polarizability: 37.729706 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.58
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2