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

• ChemBase ID: 856012
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CC(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H28N2O2/c1-13(2)12-16(22)21-17-14-6-4-5-7-15(14)19(18(17)23-3)8-10-20-11-9-19/h4-7,13,17-18,20H,8-12H2,1-3H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: DEJOTFGICPDTAP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1536967
• LogD (pH = 7.4): -0.45364267
• Log P: 2.0654612
• Molar Refractivity: 91.5451 cm^3
• Polarizability: 36.23264 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -3.94
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4