methyl (2S,4R)-4-(dimethylamino)-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 524456
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1(C(=O)c2c(cco2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1occc1C)N(C)C
• InChI: InChI=1S/C14H20N2O4/c1-9-5-6-20-12(9)13(17)16-8-10(15(2)3)7-11(16)14(18)19-4/h5-6,10-11H,7-8H2,1-4H3/t10-,11+/m1/s1
• InChIKey: DYOOJWXUAZNSRD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-(3-methyl-2-furoyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9403464
• LogD (pH = 7.4): -0.16709024
• Log P: 0.6475863
• 摩尔折射率: 73.5466 cm^3
• 极化性: 28.157022 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.12
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4