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

• ChemBase ID: 570619
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: N1(C(=O)CCc2sccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H30N2O2S/c22-15-17-14-21(19(23)8-7-18-6-5-11-24-18)13-16(17)12-20-9-3-1-2-4-10-20/h5-6,11,16-17,22H,1-4,7-10,12-15H2/t16-,17-/m1/s1
• InChIKey: JFLRPBOOPVSDDG-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(2-thienyl)propanoyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4790236
• LogD (pH = 7.4): -0.40875447
• Log P: 1.9580343
• Molar Refractivity: 99.2399 cm^3
• Polarizability: 38.50022 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.81
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6