2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 425897
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1nccs1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1nccs1)cccc2
• InChI: InChI=1S/C23H29N3O3S/c1-3-13-29-22-21(25-19(27)16-28-2)17-6-4-5-7-18(17)23(22)8-11-26(12-9-23)15-20-24-10-14-30-20/h3-7,10,14,21-22H,1,8-9,11-13,15-16H2,2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: MIAPFKQJURJDMU-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-[(2R*,3R*)-2-(allyloxy)-1'-(1,3-thiazol-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.428391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.076773144
• LogD (pH = 7.4): 1.6046104
• Log P: 2.029946
• Molar Refractivity: 117.8274 cm^3
• Polarizability: 45.89872 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.02
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7