(2R)-2-amino-1-[2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(ethylsulfanyl)propan-1-one

• ChemBase ID: 493937
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: c12n(nc(c1)CN1CC=CC1)CCCN(C(=O)[C@@H](N)CSCC)C2
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCCn2c(C1)cc(n2)CN1CC=CC1)N
• InChI: InChI=1S/C17H27N5OS/c1-2-24-13-16(18)17(23)21-8-5-9-22-15(12-21)10-14(19-22)11-20-6-3-4-7-20/h3-4,10,16H,2,5-9,11-13,18H2,1H3/t16-/m0/s1
• InChIKey: DWCKYMPWCAXAFU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[2-(2,5-dihydropyrrol-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(ethylsulfanyl)propan-1-one
• Synonyms: (2R)-1-[2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-3-(ethylthio)-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.560447
• LogD (pH = 7.4): -0.72762156
• Log P: 0.089617856
• Molar Refractivity: 111.948 cm^3
• Polarizability: 38.536083 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.38
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6