[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 340128
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ccc(nn1)C
• InChI: InChI=1S/C17H29N5O/c1-14-4-5-17(19-18-14)22-11-15(16(12-22)13-23)10-21-7-3-6-20(2)8-9-21/h4-5,15-16,23H,3,6-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OXQWUJOTACESIN-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0969095
• LogD (pH = 7.4): -2.5354376
• Log P: -0.4289998
• Molar Refractivity: 95.8843 cm^3
• Polarizability: 35.76082 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: 0.1
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4