2-[(5-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 575256
• Molecular Formular: C17H28N4O4
• Molecular Mass: 352.42862
• Monoisotopic Mass: 352.2110554
• SMILES: c1(ncc(CN2CC([C@](CC2)(O)COC)(C)C)cn1)N(CC(=O)O)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)N(CC(=O)O)C
• InChI: InChI=1S/C17H28N4O4/c1-16(2)11-21(6-5-17(16,24)12-25-4)9-13-7-18-15(19-8-13)20(3)10-14(22)23/h7-8,24H,5-6,9-12H2,1-4H3,(H,22,23)/t17-/m1/s1
• InChIKey: PEGJHZCTIBLNPV-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(5-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• Synonyms: N-(5-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]methyl}-2-pyrimidinyl)-N-methylglycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0555027
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3068383
• LogD (pH = 7.4): -2.4443974
• Log P: -2.308095
• Molar Refractivity: 95.1409 cm^3
• Polarizability: 36.29212 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.42
• LOG S: -4.2
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 7