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

• ChemBase ID: 348288
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H26N4O2/c29-23(20-8-4-12-27-20)28-21-18-6-1-2-7-19(18)24(9-13-25-14-10-24)22(21)30-16-17-5-3-11-26-15-17/h1-8,11-12,15,21-22,25,27H,9-10,13-14,16H2,(H,28,29)/t21-,22+/m1/s1
• InChIKey: WNQVAFAIEVHZEW-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2851074
• LogD (pH = 7.4): -0.52573234
• Log P: 1.9941978
• Molar Refractivity: 115.5311 cm^3
• Polarizability: 44.645214 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.59
• LOG S: -3.05
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5