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

• ChemBase ID: 514367
• Molecular Formular: C30H31N3O3
• Molecular Mass: 481.58544
• Monoisotopic Mass: 481.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(C(=O)/C=C/c1ncccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C30H31N3O3/c1-22(34)32-28-25-12-5-6-13-26(25)30(29(28)36-21-23-9-3-2-4-10-23)16-19-33(20-17-30)27(35)15-14-24-11-7-8-18-31-24/h2-15,18,28-29H,16-17,19-21H2,1H3,(H,32,34)/b15-14+/t28-,29+/m1/s1
• InChIKey: UCUGEHVIFDAQDW-CDYWHHJPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4073515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.305512
• LogD (pH = 7.4): 3.3426764
• Log P: 3.3431735
• Molar Refractivity: 139.7593 cm^3
• Polarizability: 54.038387 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: 3.06
• LOG S: -6.5
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6