[(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 339604
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H34N4O2/c1-22(2)20-7-4-6-17(12-20)21(27)25-14-18(19(15-25)16-26)13-24-9-5-8-23(3)10-11-24/h4,6-7,12,18-19,26H,5,8-11,13-16H2,1-3H3/t18-,19-/m1/s1
• InChIKey: CTBPUJKFTBQQOZ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3005853
• LogD (pH = 7.4): -1.7483879
• Log P: 0.3406073
• Molar Refractivity: 112.1447 cm^3
• Polarizability: 42.295635 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -3.01
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 5