methyl (2S,4R)-4-[2-(azocan-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 707476
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CN1CCCCCCC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CN1CCCCCCC1
• InChI: InChI=1S/C16H29N3O3/c1-18-11-13(10-14(18)16(21)22-2)17-15(20)12-19-8-6-4-3-5-7-9-19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: RJWJEAMLQRTELP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(azocan-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(azocan-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-[(azocan-1-ylacetyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.551892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5098743
• LogD (pH = 7.4): -0.3622669
• Log P: 0.6270697
• 摩尔折射率: 85.3203 cm^3
• 极化性: 33.78005 Å^3
• 极化表面积: 61.88 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: 2.35
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5