benzyl (3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 672867
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)OCc2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)15-10-19(11-16(15)18(3)4)17(20)21-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: MYMMKWCZQKDKKR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxylate
• 别名: benzyl (3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.29355714
• LogD (pH = 7.4): 1.2684476
• Log P: 2.9385858
• 摩尔折射率: 84.6472 cm^3
• 极化性: 33.280735 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5