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

• ChemBase ID: 483406
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H30N4O2/c1-24-8-3-9-25(11-10-24)13-19-14-26(15-20(19)16-27)22(28)18-5-6-21-17(12-18)4-2-7-23-21/h2,4-7,12,19-20,27H,3,8-11,13-16H2,1H3/t19-,20-/m1/s1
• InChIKey: ILXSOLHTPYPOAQ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinoline-6-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-6-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.255482
• LogD (pH = 7.4): -1.6972826
• Log P: 0.39021808
• Molar Refractivity: 111.6374 cm^3
• Polarizability: 44.099876 Å^3
• Polar Surface Area: 59.91 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: -0.56
• LOG S: -2.82
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4