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

• ChemBase ID: 435100
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: N1(c2nc3[nH]ccc3cc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H23N5O/c1-19-6-8-20(9-7-19)13-10-21(11-14(13)22)15-3-2-12-4-5-17-16(12)18-15/h2-5,13-14,22H,6-11H2,1H3,(H,17,18)/t13-,14-/m0/s1
• InChIKey: XACUNHPCXMYXRQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6186527
• LogD (pH = 7.4): 0.26507026
• Log P: 1.04797
• Molar Refractivity: 87.4152 cm^3
• Polarizability: 33.898823 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.2
• LOG S: 0.52
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 2