(2R,3R)-3-amino-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 553424
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1c3c(ncn1)[nH]cc3)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)c1ncnc3c1cc[nH]3)cccc2
• InChI: InChI=1S/C19H21N5O/c20-15-12-3-1-2-4-14(12)19(16(15)25)6-9-24(10-7-19)18-13-5-8-21-17(13)22-11-23-18/h1-5,8,11,15-16,25H,6-7,9-10,20H2,(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: QIQGFYBZDCRQOX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38048
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.853335
• LogD (pH = 7.4): -0.32761288
• Log P: 1.5827037
• Molar Refractivity: 97.3837 cm^3
• Polarizability: 37.309273 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -1.71
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 1