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

• ChemBase ID: 366224
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)Cl)C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-11(2)14-9-21(10-15(14)20-12(3)22)8-13-6-7-16(23-4)18(24-5)17(13)19/h6-7,11,14-15H,8-10H2,1-5H3,(H,20,22)/t14-,15+/m0/s1
• InChIKey: UXAAMVWHBZMXEB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2-chloro-3,4-dimethoxybenzyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.376432
• LogD (pH = 7.4): 2.0206
• Log P: 2.3843207
• Molar Refractivity: 95.8581 cm^3
• Polarizability: 37.68822 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.95
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6