(2R,3R)-3-amino-1'-[5-(propan-2-yl)thiophene-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 823765
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)cc(sc1)C(C)C
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1csc(c1)C(C)C)cccc2
• InChI: InChI=1S/C21H26N2O2S/c1-13(2)17-11-14(12-26-17)20(25)23-9-7-21(8-10-23)16-6-4-3-5-15(16)18(22)19(21)24/h3-6,11-13,18-19,24H,7-10,22H2,1-2H3/t18-,19+/m1/s1
• InChIKey: RLYHGZNYRPIKSP-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-[5-(propan-2-yl)thiophene-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(5-isopropylthiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[(5-isopropyl-3-thienyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13815297
• LogD (pH = 7.4): 1.093514
• Log P: 2.7933717
• Molar Refractivity: 104.9677 cm^3
• Polarizability: 40.432903 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -4.08
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2