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

• ChemBase编号: 667181
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.4057865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0823761
• LogD (pH = 7.4): 0.69071126
• Log P: 1.608751
• 摩尔折射率: 89.0843 cm^3
• 极化性: 35.054157 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4