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

• ChemBase ID: 507861
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)N(C)C)CC1)O)CCNCC2
• Canonical SMILES: O=C(N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)19(26)24-13-11-23(12-14-24)17-15-5-3-4-6-16(15)20(18(17)25)7-9-21-10-8-20/h3-6,17-18,21,25H,7-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FWEQMYDEMZIZKX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-N,N-dimethyl-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.821591
• LogD (pH = 7.4): -2.3443189
• Log P: 0.17481317
• Molar Refractivity: 102.4343 cm^3
• Polarizability: 39.855198 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.97
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 1