(3R,4R)-3-cyclopropyl-4-methyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 392401
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)c2c(nccc2)NC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CNc1ncccc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H21N3O2/c1-10-8-18(9-15(10,20)11-5-6-11)14(19)12-4-3-7-17-13(12)16-2/h3-4,7,10-11,20H,5-6,8-9H2,1-2H3,(H,16,17)/t10-,15+/m1/s1
• InChIKey: BJHYDEOTPUSUNO-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{[2-(methylamino)-3-pyridinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9958065
• LogD (pH = 7.4): 1.2089696
• Log P: 1.2125709
• Molar Refractivity: 78.3871 cm^3
• Polarizability: 29.155262 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.06
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3