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

• ChemBase ID: 846126
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: [C@H]1(NC(=O)c2nccnc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-25-17-16(23-18(24)15-12-21-10-11-22-15)13-4-2-3-5-14(13)19(17)6-8-20-9-7-19/h2-5,10-12,16-17,20H,6-9H2,1H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: DLBPWMHSMNPQAN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.23738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.781123
• LogD (pH = 7.4): -2.0808165
• Log P: 0.43801734
• Molar Refractivity: 93.7533 cm^3
• Polarizability: 36.459732 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.58
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 3