1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 420431
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H29N3O2/c1-13-11-22(12-19(13,24)14-5-4-6-14)18(23)10-9-17-15-7-2-3-8-16(15)20-21-17/h13-14,24H,2-12H2,1H3,(H,20,21)/t13-,19+/m1/s1
• InChIKey: XPXFIPDDDFLQCD-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9765638
• LogD (pH = 7.4): 1.9767556
• Log P: 1.9767581
• Molar Refractivity: 94.0674 cm^3
• Polarizability: 36.091003 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.81
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4