(1S,3R)-3-amino-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]cyclopentane-1-carboxamide

• ChemBase ID: 553767
• Molecular Formular: C11H19N5OS
• Molecular Mass: 269.36646
• Monoisotopic Mass: 269.13103125
• SMILES: s1c(nnc1CCCNC(=O)[C@@H]1C[C@H](N)CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C11H19N5OS/c12-8-4-3-7(6-8)10(17)14-5-1-2-9-15-16-11(13)18-9/h7-8H,1-6,12H2,(H2,13,16)(H,14,17)/t7-,8+/m0/s1
• InChIKey: IHHMTHBKAKKDMC-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132125
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7021103
• LogD (pH = 7.4): -3.2978287
• Log P: -0.6775954
• Molar Refractivity: 72.1897 cm^3
• Polarizability: 27.016655 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.1
• LOG S: -1.54
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5