3-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-1,2,3-triazol-1-yl}propan-1-amine

• ChemBase ID: 516712
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: N1(C(=O)c2nnn(c2)CCCN)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: NCCCn1nnc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N6O/c1-15-3-5-16(6-4-15)18-13-28(20-17-7-11-26(12-8-17)21(18)20)22(29)19-14-27(25-24-19)10-2-9-23/h3-6,14,17-18,20-21H,2,7-13,23H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: BLYNKSRJBZPPDV-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-1,2,3-triazol-1-yl}propan-1-amine
• IUPAC Traditional name: 3-{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2,3-triazol-1-yl}propan-1-amine
• Synonyms: 3-(4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.47
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -4.164671
• LogD (pH = 7.4): -2.031871
• Log P: 1.4174485
• Molar Refractivity: 124.7229 cm^3
• Polarizability: 43.346268 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5