2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 407832
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(N2CCN(C(c3cc4c(OCO4)cc3)C(=O)O)CCC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N4O4/c23-17(24)16(13-3-4-14-15(11-13)26-12-25-14)21-7-2-8-22(10-9-21)18-19-5-1-6-20-18/h1,3-6,11,16H,2,7-10,12H2,(H,23,24)
• InChIKey: NEWBVQQKUJYLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: 1,3-benzodioxol-5-yl(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.45707193
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.94838715
• LogD (pH = 7.4): -0.98070794
• Log P: -0.9487835
• Molar Refractivity: 94.2218 cm^3
• Polarizability: 35.98387 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.72
• LOG S: -6.19
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4