3-[5-(1,1-dioxo-1λ6-thiane-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 685169
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S1(=O)(=O)CCC(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H23N3O5S/c20-15(21)3-2-13-10-14-11-18(6-1-7-19(14)17-13)16(22)12-4-8-25(23,24)9-5-12/h10,12H,1-9,11H2,(H,20,21)
• InChIKey: NYKGNFCRMGEQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9352672
• LogD (pH = 7.4): -4.5596232
• Log P: -1.3660711
• Molar Refractivity: 102.1392 cm^3
• Polarizability: 35.658833 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.5
• LOG S: -1.92
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4