(1S,3R)-N-(2,3-dihydro-1H-inden-4-yl)-3-[3-(methylsulfanyl)propanamido]cyclopentane-1-carboxamide

• ChemBase ID: 731717
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: C(=O)(Nc1c2c(CCC2)ccc1)[C@@H]1C[C@H](NC(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C19H26N2O2S/c1-24-11-10-18(22)20-15-9-8-14(12-15)19(23)21-17-7-3-5-13-4-2-6-16(13)17/h3,5,7,14-15H,2,4,6,8-12H2,1H3,(H,20,22)(H,21,23)/t14-,15+/m0/s1
• InChIKey: KPTIWQQAIJEZQC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-(2,3-dihydro-1H-inden-4-yl)-3-[3-(methylsulfanyl)propanamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-(2,3-dihydro-1H-inden-4-yl)-3-[3-(methylsulfanyl)propanamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-(2,3-dihydro-1H-inden-4-yl)-3-{[3-(methylthio)propanoyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.48
• LOG S: -3.84
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.2709649
• LogD (pH = 7.4): 3.2709649
• Log P: 3.2709649
• Molar Refractivity: 100.2554 cm^3
• Polarizability: 38.120323 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.097761
• H Acceptors: 2