3-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 400392
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C1(C(=O)O)(CN(Cc2c(cc3c(c2)OCCCO3)OC)CC1)N
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H22N2O5/c1-21-12-8-14-13(22-5-2-6-23-14)7-11(12)9-18-4-3-16(17,10-18)15(19)20/h7-8H,2-6,9-10,17H2,1H3,(H,19,20)
• InChIKey: IEAPTHGLXMAFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8506714
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5385232
• LogD (pH = 7.4): -2.1175673
• Log P: -2.1255953
• Molar Refractivity: 83.5275 cm^3
• Polarizability: 32.923916 Å^3
• Polar Surface Area: 94.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.87
• LOG S: -4.36
• Polar Surface Area: 94.25 Å^2
• Rotatable Bonds: 4