2-{4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 347464
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H21N5O/c15-3-4-19-8-13(16-17-19)14(20)18-6-11-9-1-2-10(5-9)12(11)7-18/h8-12H,1-7,15H2/t9-,10+,11-,12+
• InChIKey: JFMIIYYZNRBMLR-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: (2-{4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8660088
• LogD (pH = 7.4): -2.038264
• Log P: 0.13398714
• Molar Refractivity: 86.346 cm^3
• Polarizability: 28.649754 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.9
• LOG S: -1.75
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3