1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 834170
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c20-17-14-4-1-2-5-15(14)19(18(17)26)7-10-23(11-8-19)16(25)6-3-9-24-13-21-12-22-24/h1-2,4-5,12-13,17-18,26H,3,6-11,20H2/t17-,18+/m1/s1
• InChIKey: MCGULFHNKSRPRZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: (2R*,3R*)-3-amino-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.208874
• LogD (pH = 7.4): -1.976965
• Log P: -0.2771042
• Molar Refractivity: 110.1703 cm^3
• Polarizability: 38.00469 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -2.96
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4