1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 342347
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)23(3)12-18-20-21-22-25(18)13-19(26)24-11-7-9-16(24)15-8-5-6-10-17(15)27-4/h5-6,8,10,14,16H,7,9,11-13H2,1-4H3
• InChIKey: BGEOMQIBVROVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: N-[(1-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23642565
• LogD (pH = 7.4): 1.2380626
• Log P: 1.2914171
• Molar Refractivity: 116.5589 cm^3
• Polarizability: 39.77611 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.45
• LOG S: -1.56
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5