(3S,4R)-N,N-dimethyl-1-(5-methyl-1-benzofuran-2-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 753219
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2oc3c(c2)cc(cc3)C)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1oc2c(c1)cc(cc2)C
• InChI: InChI=1S/C19H26N2O2/c1-5-6-14-11-21(12-16(14)20(3)4)19(22)18-10-15-9-13(2)7-8-17(15)23-18/h7-10,14,16H,5-6,11-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: XJBRCVUQEFKIAK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(5-methyl-1-benzofuran-2-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(5-methyl-1-benzofuran-2-carbonyl)-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(5-methyl-1-benzofuran-2-yl)carbonyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.027290711
• LogD (pH = 7.4): 1.5408894
• Log P: 3.1990914
• 摩尔折射率: 92.8937 cm^3
• 极化性: 36.696148 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4