N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 667181
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H26N2O3/c1-12(2)15-10-20(11-16(15)19-13(3)21)9-14-4-5-17-18(8-14)23-7-6-22-17/h4-5,8,12,15-16H,6-7,9-11H2,1-3H3,(H,19,21)/t15-,16+/m0/s1
• InChIKey: IGIKBPPGJIKBIK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4057865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0823761
• LogD (pH = 7.4): 0.69071126
• Log P: 1.608751
• Molar Refractivity: 89.0843 cm^3
• Polarizability: 35.054157 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.96
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4