N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 383514
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: [C@H]1(NC(=O)c2[nH]c3c(c2)cccc3)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc3c([nH]2)cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-28-21-20(26-22(27)19-14-15-6-2-5-9-18(15)25-19)16-7-3-4-8-17(16)23(21)10-12-24-13-11-23/h2-9,14,20-21,24-25H,10-13H2,1H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: NARYAWBQSDFOQL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.712883
• LogD (pH = 7.4): -0.01283721
• Log P: 2.506275
• Molar Refractivity: 109.4031 cm^3
• Polarizability: 43.476036 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.47
• LOG S: -4.9
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 3