1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 650646
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: N1(C(=O)CCc2cscc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H29N3O2S/c1-19-5-7-20(8-6-19)10-16-11-21(12-17(16)13-22)18(23)3-2-15-4-9-24-14-15/h4,9,14,16-17,22H,2-3,5-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: IYMASESMOLPFQU-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(3-thienyl)propanoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5154533
• LogD (pH = 7.4): -0.76662254
• Log P: 0.3777797
• Molar Refractivity: 98.6089 cm^3
• Polarizability: 38.18793 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.0
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6