(3R)-3,4,4-trimethyl-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 625300
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C15H25N5O2/c1-14(2)9-19(10-15(14,3)22)13(21)12-8-20(18-17-12)11-4-6-16-7-5-11/h8,11,16,22H,4-7,9-10H2,1-3H3/t15-/m0/s1
• InChIKey: GEXLYKCJPGZCAW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.366121
• LogD (pH = 7.4): -2.7502244
• Log P: -0.14181736
• Molar Refractivity: 94.231 cm^3
• Polarizability: 31.853476 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -1.45
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 2