1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 614294
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H28N2O4/c1-19(2)17-12-20(18(21)13-24-10-9-22-3)11-16(17)14-5-7-15(23-4)8-6-14/h5-8,16-17H,9-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: NPMBVXYBKABXMT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (3S*,4R*)-1-[(2-methoxyethoxy)acetyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 19.798985
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2595074
• LogD (pH = 7.4): -0.5087669
• Log P: 0.6182694
• 摩尔折射率: 93.3165 cm^3
• 极化性: 36.4988 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.36
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8