N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 586513
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: [C@H]1(NC(=O)c2cc3nc[nH]c3cc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc3c(c2)nc[nH]3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-28-20-19(26-21(27)14-6-7-17-18(12-14)25-13-24-17)15-4-2-3-5-16(15)22(20)8-10-23-11-9-22/h2-7,12-13,19-20,23H,8-11H2,1H3,(H,24,25)(H,26,27)/t19-,20+/m1/s1
• InChIKey: KUJYWBYZCGPVDB-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5421883
• LogD (pH = 7.4): -0.7467633
• Log P: 1.6687517
• Molar Refractivity: 107.3496 cm^3
• Polarizability: 42.56694 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -3.39
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3