N-[(3S,4R)-1-(1H-indole-6-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 861664
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H23N3O3/c1-14(26)24-21-13-25(12-19(21)15-5-7-18(28-2)8-6-15)22(27)17-4-3-16-9-10-23-20(16)11-17/h3-11,19,21,23H,12-13H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: VCQXCSXZWNWTPO-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-indole-6-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-indole-6-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1H-indol-6-ylcarbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.795521
• LogD (pH = 7.4): 1.7955211
• Log P: 1.7955211
• Molar Refractivity: 106.9511 cm^3
• Polarizability: 42.005013 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -3.11
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4