4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-{spiro[2.3]hexane-1-carbonyl}piperidine

• ChemBase ID: 835733
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2nnc(c2)CN2C(CCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C21H33N5O/c1-20(2)7-4-10-25(20)14-16-15-26(23-22-16)17-5-11-24(12-6-17)19(27)18-13-21(18)8-3-9-21/h15,17-18H,3-14H2,1-2H3
• InChIKey: UXEBQHKTSGUTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-{spiro[2.3]hexane-1-carbonyl}piperidine
• IUPAC Traditional name: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-{spiro[2.3]hexane-1-carbonyl}piperidine
• Synonyms: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.54914385
• LogD (pH = 7.4): 1.1861508
• Log P: 1.7474536
• Molar Refractivity: 116.8809 cm^3
• Polarizability: 41.0676 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.64
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4