3-(2-ethyl-1H-imidazol-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 849420
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CCn2ccnc2CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-3-18-24-13-15-26(18)14-8-19(27)25-20-16-6-4-5-7-17(16)22(21(20)28-2)9-11-23-12-10-22/h4-7,13,15,20-21,23H,3,8-12,14H2,1-2H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: VECZJOKSXMKDJP-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3881235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.73938
• LogD (pH = 7.4): -1.2423047
• Log P: 1.4737316
• Molar Refractivity: 108.886 cm^3
• Polarizability: 42.560474 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.64
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6