N-[(3S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 414386
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c1-12-3-5-17(25-12)15-9-21(10-16(15)20-13(2)22)8-14-4-6-18-19(7-14)24-11-23-18/h3-7,15-16H,8-11H2,1-2H3,(H,20,22)/t15-,16-/m1/s1
• InChIKey: OSYKEBKLPGKCCB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylmethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.944619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8814362
• LogD (pH = 7.4): 0.8680885
• Log P: 1.4860479
• 摩尔折射率: 92.173 cm^3
• 极化性: 35.92524 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4