N-[(2R,3R)-2-(pyridin-4-ylmethoxy)-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 594839
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C28H29N3O3S/c1-20(32)30-26-23-6-2-3-7-24(23)28(27(26)34-19-21-10-14-29-15-11-21)12-16-31(17-13-28)25(33)9-8-22-5-4-18-35-22/h2-11,14-15,18,26-27H,12-13,16-17,19H2,1H3,(H,30,32)/b9-8+/t26-,27+/m1/s1
• InChIKey: DWMSCDNPWKZXCR-UQPHIZQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(pyridin-4-ylmethoxy)-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-(pyridin-4-ylmethoxy)-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-{(2R*,3R*)-2-(4-pyridinylmethoxy)-1'-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.148668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9179654
• LogD (pH = 7.4): 3.020862
• Log P: 3.0223937
• Molar Refractivity: 137.0963 cm^3
• Polarizability: 52.68277 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -6.11
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6