(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(1H-1,2,3-triazol-1-yl)propyl]cyclopentane-1,3-dicarboxamide

• ChemBase ID: 587069
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: C1([C@@](C(=O)NCCCn2nncc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCCn1ccnn1)C
• InChI: InChI=1S/C17H29N5O2/c1-16(2)13(14(23)21(4)5)7-8-17(16,3)15(24)18-9-6-11-22-12-10-19-20-22/h10,12-13H,6-9,11H2,1-5H3,(H,18,24)/t13-,17+/m0/s1
• InChIKey: LRRJEQOTIYCGJU-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(1H-1,2,3-triazol-1-yl)propyl]cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(1,2,3-triazol-1-yl)propyl]cyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[3-(1H-1,2,3-triazol-1-yl)propyl]-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.777211
• LogD (pH = 7.4): 0.77722055
• Log P: 0.77722067
• Molar Refractivity: 103.5588 cm^3
• Polarizability: 35.596786 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.1
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6