1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 850915
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-13-22-18(24-23-13)5-6-19(28)26-12-17(15-3-2-4-16(27)11-15)21-20(26)14-7-9-25(21)10-8-14/h2-4,11,14,17,20-21,27H,5-10,12H2,1H3,(H,22,23,24)/t17-,20+,21+/m0/s1
• InChIKey: UMCXZZMXIULPHZ-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.000833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0387857
• LogD (pH = 7.4): 0.732883
• Log P: 1.1166257
• Molar Refractivity: 107.5227 cm^3
• Polarizability: 40.86939 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.36
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4