(3R,4R)-3-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpyrrolidin-3-ol

• ChemBase ID: 498293
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(c2cc(ncn2)COC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H21N3O2/c1-10-6-17(8-14(10,18)11-3-4-11)13-5-12(7-19-2)15-9-16-13/h5,9-11,18H,3-4,6-8H2,1-2H3/t10-,14+/m1/s1
• InChIKey: FDJWJLYJYWPHDS-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-[6-(methoxymethyl)-4-pyrimidinyl]-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1393704
• LogD (pH = 7.4): 1.151103
• Log P: 1.1512549
• Molar Refractivity: 73.6162 cm^3
• Polarizability: 27.953833 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -1.17
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4