2-(azocan-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

• ChemBase编号: 716071
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: N1([C@@H](C[C@@H](NC(=O)CN2CCCCCCC2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CN1CCCCCCC1
• InChI: InChI=1S/C15H29N3O2/c1-17-10-13(9-14(17)12-19)16-15(20)11-18-7-5-3-2-4-6-8-18/h13-14,19H,2-12H2,1H3,(H,16,20)/t13-,14+/m1/s1
• InChIKey: HSGVPPFGNHCPCF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(azocan-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-azocan-1-yl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.020574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.770029
• LogD (pH = 7.4): -1.33743
• Log P: 0.16090113
• 摩尔折射率: 80.6838 cm^3
• 极化性: 31.781088 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.82
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4