N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 748251
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-13-8-14(2)21-17(9-13)16(15(3)22-21)10-20(25)23-18-11-26-12-19(18)24-6-4-5-7-24/h8-9,18-19,22H,4-7,10-12H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: QWMPBMFQFTULCP-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15903288
• LogD (pH = 7.4): 1.928298
• Log P: 2.6783693
• Molar Refractivity: 104.3781 cm^3
• Polarizability: 41.214317 Å^3
• Polar Surface Area: 57.36 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: 3.09
• LOG S: -4.43
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4