(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 402146
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N3O2/c1-14-12-22(13-19(14,24)16-5-6-16)17-11-15(7-8-20-17)18(23)21-9-3-2-4-10-21/h7-8,11,14,16,24H,2-6,9-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: ZEBOHBLOFIDHGI-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.995784
• LogD (pH = 7.4): 2.0474987
• Log P: 2.0482028
• Molar Refractivity: 94.7639 cm^3
• Polarizability: 35.78087 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: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.21
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3