(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-butyl-1H-imidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 567976
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-2-3-4-19-21-8-14(22-19)9-23-10-15(16(11-23)20(24)25)13-5-6-17-18(7-13)27-12-26-17/h5-8,15-16H,2-4,9-12H2,1H3,(H,21,22)(H,24,25)/t15-,16+/m0/s1
• InChIKey: IVJYYVDSZDWHQU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -5.63
• Polar Surface Area: 87.68 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.8641784
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1908801
• LogD (pH = 7.4): -0.19665223
• Log P: -0.16250506
• Molar Refractivity: 99.2633 cm^3
• Polarizability: 38.866657 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 7