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

• ChemBase ID: 747968
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H29N5O2/c1-29-18-6-4-16(5-7-18)19-13-27(20(28)3-2-10-26-15-23-14-24-26)21-17-8-11-25(12-9-17)22(19)21/h4-7,14-15,17,19,21-22H,2-3,8-13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: IATRPCSQHWGJSK-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.569779
• LogD (pH = 7.4): 0.20279922
• Log P: 1.1379601
• Molar Refractivity: 122.8016 cm^3
• Polarizability: 42.85792 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.46
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6