(3R,4R)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 831781
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H19N5O2/c1-8-5-15(7-11(8,2)18)10(17)9-6-16(4-3-12)14-13-9/h6,8,18H,3-5,7,12H2,1-2H3/t8-,11+/m1/s1
• InChIKey: KWTIOPZDXVMXCD-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.074907
• LogD (pH = 7.4): -3.247162
• Log P: -1.074911
• Molar Refractivity: 77.6815 cm^3
• Polarizability: 25.246712 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.84
• LOG S: 0.07
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 3