N-[(3S,4R)-1-cycloheptyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 399012
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C1CCCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-15(23)21-20-14-22(17-7-5-3-4-6-8-17)13-19(20)16-9-11-18(24-2)12-10-16/h9-12,17,19-20H,3-8,13-14H2,1-2H3,(H,21,23)/t19-,20+/m0/s1
• InChIKey: XVUZCYABBRUYFO-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-cycloheptyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-cycloheptyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-cycloheptyl-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.828087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53775233
• LogD (pH = 7.4): 0.70790195
• Log P: 2.8595295
• Molar Refractivity: 96.5381 cm^3
• Polarizability: 38.065247 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -4.76
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4