[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 433266
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H30N2O3S/c1-20(7-8-24-2)10-15-11-21(12-16(15)13-22)19(23)18-9-14-5-3-4-6-17(14)25-18/h9,15-16,22H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: DLPBWUAZPMKQJR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3921424
• LogD (pH = 7.4): 0.22938047
• Log P: 1.7760836
• Molar Refractivity: 102.1543 cm^3
• Polarizability: 38.85131 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: 0.57
• LOG S: -2.36
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7