(2S,4S)-4-amino-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 700956
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1(C(=O)c2sc3c(c2)CCCCC3)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2c(s1)CCCCC2)N)CC
• InChI: InChI=1S/C19H29N3O2S/c1-3-21(4-2)18(23)15-11-14(20)12-22(15)19(24)17-10-13-8-6-5-7-9-16(13)25-17/h10,14-15H,3-9,11-12,20H2,1-2H3/t14-,15-/m0/s1
• InChIKey: LIGHBSZNLJSPIP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.39289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5310723
• LogD (pH = 7.4): 0.6710045
• Log P: 2.408565
• Molar Refractivity: 101.3001 cm^3
• Polarizability: 38.741047 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.72
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4