(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(1H-1,2,4-triazol-1-yl)propyl]cyclopentane-1,3-dicarboxamide

• ChemBase ID: 455961
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: C1([C@@](C(=O)NCCCn2ncnc2)(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)NCCCn1ncnc1)C
• InChI: InChI=1S/C17H29N5O2/c1-16(2)13(14(23)21(4)5)7-8-17(16,3)15(24)19-9-6-10-22-12-18-11-20-22/h11-13H,6-10H2,1-5H3,(H,19,24)/t13-,17+/m0/s1
• InChIKey: CMGVBDGYVDPSTO-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(1H-1,2,4-triazol-1-yl)propyl]cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.69

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.543385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47132984
• LogD (pH = 7.4): 0.47157374
• Log P: 0.47157687
• Molar Refractivity: 104.3759 cm^3
• Polarizability: 35.592163 Å^3
• Polar Surface Area: 80.12 Å^2