methyl (2S,4R)-1-[3-(azocan-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 385158
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCN1CCCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCN1CCCCCCC1)O
• InChI: InChI=1S/C16H28N2O4/c1-22-16(21)14-11-13(19)12-18(14)15(20)7-10-17-8-5-3-2-4-6-9-17/h13-14,19H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: BEQDACZXQAKVSV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[3-(azocan-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[3-(azocan-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-(3-azocan-1-ylpropanoyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0771756
• LogD (pH = 7.4): -2.1360471
• Log P: 0.379012
• 摩尔折射率: 83.1896 cm^3
• 极化性: 32.89616 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5