(3R)-3-cyclopropyl-4,4-dimethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 689821
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C16H22N2O2/c1-11-4-5-12(8-17-11)14(19)18-9-15(2,3)16(20,10-18)13-6-7-13/h4-5,8,13,20H,6-7,9-10H2,1-3H3/t16-/m1/s1
• InChIKey: VVTROZDYHWSUTG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-cyclopropyl-4,4-dimethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3-cyclopropyl-4,4-dimethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-ol
• Synonyms: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(6-methyl-3-pyridinyl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0904101
• LogD (pH = 7.4): 1.1186832
• Log P: 1.1190569
• Molar Refractivity: 76.8142 cm^3
• Polarizability: 29.76758 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.66
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2