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

• ChemBase ID: 371076
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cn1c(nnn1)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C19H25N7O2/c1-28-14-4-2-12(3-5-14)15-10-25(16(27)11-26-19(20)21-22-23-26)17-13-6-8-24(9-7-13)18(15)17/h2-5,13,15,17-18H,6-11H2,1H3,(H2,20,21,23)/t15-,17+,18+/m0/s1
• InChIKey: VOMAIVVDFLBUAP-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 1-{2-[(2R*,3R*,6R*)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.2892
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5367289
• LogD (pH = 7.4): -0.76260126
• Log P: 0.10573572
• Molar Refractivity: 116.92 cm^3
• Polarizability: 39.483814 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.66
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 4