N-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 339115
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C[C@H](NC(=O)COC)[C@H](C1)CCC)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H28N2O4/c1-3-4-15-11-21(12-16(15)20-19(22)13-23-2)10-14-5-6-17-18(9-14)25-8-7-24-17/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: FYCZAHNYNNQOIN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propyl-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.970012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84727186
• LogD (pH = 7.4): 0.9134468
• Log P: 1.5921791
• 摩尔折射率: 95.5901 cm^3
• 极化性: 37.596878 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7