{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}urea

• ChemBase ID: 613311
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C16H22N4O3/c17-13-10-3-1-2-4-11(10)16(14(13)22)5-7-20(8-6-16)12(21)9-19-15(18)23/h1-4,13-14,22H,5-9,17H2,(H3,18,19,23)/t13-,14+/m1/s1
• InChIKey: UZWMBWRPANUDQQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethylurea
• Synonyms: N-{2-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87915
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.5890465
• LogD (pH = 7.4): -3.3573792
• Log P: -1.6575222
• Molar Refractivity: 84.6197 cm^3
• Polarizability: 33.009933 Å^3
• Polar Surface Area: 121.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.92
• LOG S: -2.05
• Polar Surface Area: 121.68 Å^2
• Rotatable Bonds: 2