(3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 372186
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H29N3O2/c1-15-13-23(14-20(15,25)17-3-2-4-17)18-7-11-22(12-8-18)19(24)16-5-9-21-10-6-16/h5-6,9-10,15,17-18,25H,2-4,7-8,11-14H2,1H3/t15-,20+/m1/s1
• InChIKey: XTJIKIASIFUKIF-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-1-(1-isonicotinoyl-4-piperidinyl)-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5018835
• LogD (pH = 7.4): -1.6453646
• Log P: 0.96671003
• Molar Refractivity: 97.9319 cm^3
• Polarizability: 38.004475 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.32
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3