[(3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 591909
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(cc(cc1)C)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1OC)C
• InChI: InChI=1S/C21H35N3O2/c1-17-5-6-18(21(11-17)26-3)12-24-14-19(20(15-24)16-25)13-23-8-4-7-22(2)9-10-23/h5-6,11,19-20,25H,4,7-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: MYWHQVCGVZHIAY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.9976683
• LogD (pH = 7.4): -2.078895
• Log P: 1.231718
• Molar Refractivity: 108.8914 cm^3
• Polarizability: 42.3 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -1.86
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6