1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 494268
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H28N2O3S/c21-14-16-13-20(12-15(16)11-19-6-8-23-9-7-19)18(22)5-1-3-17-4-2-10-24-17/h2,4,10,15-16,21H,1,3,5-9,11-14H2/t15-,16-/m1/s1
• InChIKey: XEBRAMJTLZBYJM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(2-thienyl)butanoyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7640085
• LogD (pH = 7.4): 0.69560575
• Log P: 0.8891677
• Molar Refractivity: 96.1724 cm^3
• Polarizability: 37.370667 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.27
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7