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

• ChemBase编号: 855886
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)COCc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)16-10-20(11-17(16)19(3)4)18(21)13-22-12-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: TWAJIPHGJDQBQI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.8
• LOG S: -3.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 89.477 cm^3
• 极化性: 35.124336 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.790184
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0886139
• LogD (pH = 7.4): 0.47159454
• Log P: 2.145173