(3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

• ChemBase ID: 757120
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(n2nnc(c2)CN2C[C@@H](CC2)N)CC1
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H27N7O/c1-14-2-3-19-18(10-14)22-20(28-19)26-8-5-17(6-9-26)27-13-16(23-24-27)12-25-7-4-15(21)11-25/h2-3,10,13,15,17H,4-9,11-12,21H2,1H3/t15-/m1/s1
• InChIKey: YAIGHHXFMCNHJN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• Synonyms: (3R)-1-({1-[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4052364
• LogD (pH = 7.4): -0.48139492
• Log P: 1.6565341
• Molar Refractivity: 118.9845 cm^3
• Polarizability: 42.17295 Å^3
• Polar Surface Area: 89.24 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: 1.26
• LOG S: -2.05
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 4