N-[(1S,2R)-2-aminocyclobutyl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase ID: 628480
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N[C@@H]1[C@@H](CC1)N)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C16H21N3OS/c1-2-19-9-15(11-5-3-4-6-14(11)19)21-10-16(20)18-13-8-7-12(13)17/h3-6,9,12-13H,2,7-8,10,17H2,1H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: CFZAFXURWJRCQG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-[(1-ethylindol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[(1-ethyl-1H-indol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3626163
• LogD (pH = 7.4): -0.22530027
• Log P: 1.5924397
• Molar Refractivity: 87.331 cm^3
• Polarizability: 35.259758 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.41
• LOG S: -2.62
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 5