(3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 778432
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCCCCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CN1CCCCCC1
• InChI: InChI=1S/C20H26N2O5/c23-19(12-21-7-3-1-2-4-8-21)22-10-15(16(11-22)20(24)25)14-5-6-17-18(9-14)27-13-26-17/h5-6,9,15-16H,1-4,7-8,10-13H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: BGHJNHQXLYZWPP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(azepan-1-ylacetyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6318116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2218978
• LogD (pH = 7.4): -1.254501
• Log P: -1.2196784
• Molar Refractivity: 98.3917 cm^3
• Polarizability: 38.564655 Å^3
• Polar Surface Area: 79.31 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: 2.89
• LOG S: -4.4
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4