[(3R,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 350112
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H29N5O2/c1-14-21-18-4-3-15(9-19(18)22-14)20(27)25-11-16(17(12-25)13-26)10-24-7-5-23(2)6-8-24/h3-4,9,16-17,26H,5-8,10-13H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: LVJMMONZUUDXCZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5721576
• LogD (pH = 7.4): -1.5469573
• Log P: -0.4180734
• Molar Refractivity: 106.2019 cm^3
• Polarizability: 41.71242 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.92
• LOG S: -1.58
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4