(2R,3R)-3-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 340199
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(nnc(c1)C(N)(C)C)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)C(N)(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C18H25N5O/c1-17(2,19)14-11-23(22-21-14)15-12-5-3-4-6-13(12)18(16(15)24)7-9-20-10-8-18/h3-6,11,15-16,20,24H,7-10,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OKSLCULOLKJCIV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76351
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9884562
• LogD (pH = 7.4): -2.5724976
• Log P: 1.0258237
• Molar Refractivity: 104.1316 cm^3
• Polarizability: 36.312874 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -0.83
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 2