[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 539180
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H33N3O2/c1-16-5-6-17(2)20(11-16)21(26)24-13-18(19(14-24)15-25)12-23-8-4-7-22(3)9-10-23/h5-6,11,18-19,25H,4,7-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: CTWFQKIPTUSERF-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(2,5-dimethylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3766706
• LogD (pH = 7.4): -0.8333402
• Log P: 1.2594062
• Molar Refractivity: 107.7985 cm^3
• Polarizability: 41.00374 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.2
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4