[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 774972
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: N1(C(=O)c2nc(c[nH]2)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)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H29N5O2/c1-13-8-18-16(19-13)17(24)22-10-14(15(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h8,14-15,23H,3-7,9-12H2,1-2H3,(H,18,19)/t14-,15-/m1/s1
• InChIKey: BYBHDZFQOURIIE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.249928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.008792
• LogD (pH = 7.4): -3.458088
• Log P: -1.5171002
• Molar Refractivity: 94.7396 cm^3
• Polarizability: 36.080868 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: -1.37
• LOG S: -1.79
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 4