N-[(3S,4R)-1-[(3-chloro-1H-indol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 370998
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H24ClN3O/c1-11(2)14-8-22(9-16(14)20-12(3)23)10-17-18(19)13-6-4-5-7-15(13)21-17/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: POCXTUPUXDFFQU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(3-chloro-1H-indol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(3-chloro-1H-indol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(3-chloro-1H-indol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1829195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4638263
• LogD (pH = 7.4): 2.1891813
• Log P: 2.7184265
• Molar Refractivity: 93.8957 cm^3
• Polarizability: 37.84268 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.53
• LOG S: -3.79
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4