3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 448827
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(NC(=O)c2cc(CN3[C@H](CN4CCCC4)CCC3)ccc2)scnn1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC[C@H]1CN1CCCC1)Nc1nncs1
• InChI: InChI=1S/C19H25N5OS/c25-18(21-19-22-20-14-26-19)16-6-3-5-15(11-16)12-24-10-4-7-17(24)13-23-8-1-2-9-23/h3,5-6,11,14,17H,1-2,4,7-10,12-13H2,(H,21,22,25)/t17-/m0/s1
• InChIKey: OVPKRLSBYORVJZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.559012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3246981
• LogD (pH = 7.4): -0.0916678
• Log P: 1.9844751
• Molar Refractivity: 107.71 cm^3
• Polarizability: 39.873367 Å^3
• Polar Surface Area: 61.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.41
• Polar Surface Area: 61.36 Å^2