(1R,5R)-6-(cyclopropylmethyl)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 717729
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H25N5O/c26-20(19-14-25(22-21-19)17-4-2-1-3-5-17)24-12-16-8-9-18(13-24)23(11-16)10-15-6-7-15/h1-5,14-16,18H,6-13H2/t16-,18-/m1/s1
• InChIKey: WIZBYTNXOSRGLC-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclopropylmethyl)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclopropylmethyl)-3-(1-phenyl-1,2,3-triazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53041387
• LogD (pH = 7.4): 1.1433034
• Log P: 2.5598142
• Molar Refractivity: 101.09 cm^3
• Polarizability: 38.966076 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.15
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4