(3S,4S)-1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 534141
• Molecular Formular: C16H21ClN4O
• Molecular Mass: 320.81714
• Monoisotopic Mass: 320.14038899
• SMILES: N1(c2nc3c(c(c2)Cl)cc[nH]3)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H21ClN4O/c17-12-8-15(19-16-11(12)4-5-18-16)21-9-13(14(22)10-21)20-6-2-1-3-7-20/h4-5,8,13-14,22H,1-3,6-7,9-10H2,(H,18,19)/t13-,14-/m0/s1
• InChIKey: UVGBDMBLQSFHJL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41028824
• LogD (pH = 7.4): 1.282335
• Log P: 2.6552613
• Molar Refractivity: 88.3119 cm^3
• Polarizability: 34.256035 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -2.06
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 2