3-[(2R,3R,6R)-5-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 727977
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: N1(C(=O)c2nnn(c2)CCN)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H26N6O2/c21-6-9-25-12-17(22-23-25)20(28)26-11-16(14-2-1-3-15(27)10-14)19-18(26)13-4-7-24(19)8-5-13/h1-3,10,12-13,16,18-19,27H,4-9,11,21H2/t16-,18+,19+/m0/s1
• InChIKey: WJKWOANFJQMGDE-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-((3R*,3aR*,7aR*)-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.239665
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.674606
• LogD (pH = 7.4): -2.0810945
• Log P: -0.20302525
• Molar Refractivity: 116.7972 cm^3
• Polarizability: 40.362183 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.95
• LOG S: -1.91
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 4