3-[(3R,4S)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 842612
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)C)N1CCCC1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C21H33N5O3/c1-16-14-19(23-21(22-16)25-7-2-3-8-25)26-9-6-18(24-10-12-29-13-11-24)17(15-26)4-5-20(27)28/h14,17-18H,2-13,15H2,1H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: BYSHVKWIBBJFMJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6018283
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.1645708
• LogD (pH = 7.4): -0.76382494
• Log P: -0.76669055
• Molar Refractivity: 113.7809 cm^3
• Polarizability: 42.618023 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -5.91
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6