(3R,4R)-3-cyclobutyl-4-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol

• ChemBase ID: 606941
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H25N3O2/c1-13-10-19(12-17(13,22)14-4-2-5-14)15(21)16(6-7-16)11-20-9-3-8-18-20/h3,8-9,13-14,22H,2,4-7,10-12H2,1H3/t13-,17+/m1/s1
• InChIKey: ZAQHASFZMAAJBZ-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9344425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2779905
• LogD (pH = 7.4): 1.2781224
• Log P: 1.2781242
• Molar Refractivity: 94.3422 cm^3
• Polarizability: 32.57131 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.11
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4