(3R)-3,4,4-trimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 700075
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6O2/c1-15(2)11-21(12-16(15,3)24)14(23)13-10-22(19-18-13)9-8-20-6-4-17-5-7-20/h10,17,24H,4-9,11-12H2,1-3H3/t16-/m0/s1
• InChIKey: HVSBEAQQXWZLRL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1573515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.449442
• LogD (pH = 7.4): -2.1270354
• Log P: -0.3028594
• Molar Refractivity: 102.8491 cm^3
• Polarizability: 35.2163 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.82
• LOG S: -1.41
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4