(2S,4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 657312
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc2c(nsn2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)nsn2)N
• InChI: InChI=1S/C14H19N5OS/c1-2-16-14(20)13-6-10(15)8-19(13)7-9-3-4-11-12(5-9)18-21-17-11/h3-5,10,13H,2,6-8,15H2,1H3,(H,16,20)/t10-,13+/m1/s1
• InChIKey: RVDDFKJPXMGOFQ-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3293304
• LogD (pH = 7.4): -1.2644733
• Log P: 0.6729707
• Molar Refractivity: 82.8969 cm^3
• Polarizability: 33.053047 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -2.75
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4