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

• ChemBase ID: 606325
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CCn1ncnc1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H27N5O2/c1-28-18-5-3-2-4-16(18)17-12-26(19(27)8-11-25-14-22-13-23-25)20-15-6-9-24(10-7-15)21(17)20/h2-5,13-15,17,20-21H,6-12H2,1H3/t17-,20-,21-/m1/s1
• InChIKey: AMTKJXUUXUDYPR-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6461376
• LogD (pH = 7.4): 0.12122265
• Log P: 0.84929895
• Molar Refractivity: 118.0466 cm^3
• Polarizability: 41.018967 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -3.17
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5