N-[(2R,3R)-1'-(1H-indole-2-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 426252
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccncc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-20(35)32-27-23-7-3-4-8-24(23)30(28(27)37-19-21-10-14-31-15-11-21)12-16-34(17-13-30)29(36)26-18-22-6-2-5-9-25(22)33-26/h2-11,14-15,18,27-28,33H,12-13,16-17,19H2,1H3,(H,32,35)/t27-,28+/m1/s1
• InChIKey: AQYDJYOAWARANF-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(1H-indole-2-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(1H-indole-2-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-[(2R*,3R*)-1'-(1H-indol-2-ylcarbonyl)-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2778425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5185902
• LogD (pH = 7.4): 2.621482
• Log P: 2.623018
• Molar Refractivity: 141.4247 cm^3
• Polarizability: 55.513855 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -6.27
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5