2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]ethan-1-one

• ChemBase ID: 367289
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: n1c(n[nH]c1SCC(=O)N1[C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)N
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H21N5OS/c15-13-16-14(18-17-13)21-7-12(20)19-6-10-2-8-1-9(3-10)5-11(19)4-8/h8-11H,1-7H2,(H3,15,16,17,18)/t8-,9+,10+,11-
• InChIKey: OCFBVJNUCPDNGZ-CKIJPRSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethanone
• Synonyms: 5-({2-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4488325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3612881
• LogD (pH = 7.4): 1.3612808
• Log P: 1.3613191
• Molar Refractivity: 84.6951 cm^3
• Polarizability: 31.617413 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.23
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3