N'-cyclopentyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]ethanediamide

• ChemBase编号: 838141
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: C(=O)(C(=O)NC1CCCC1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C13H23N3O3/c1-16-7-10(6-11(16)8-17)15-13(19)12(18)14-9-4-2-3-5-9/h9-11,17H,2-8H2,1H3,(H,14,18)(H,15,19)/t10-,11+/m1/s1
• InChIKey: ZCZGLBLQEILOSN-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]ethanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]ethanediamide
• 别名: N-cyclopentyl-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]ethanediamide

理论计算性质

JChem

• Acid pKa: 12.624213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7257087
• LogD (pH = 7.4): -1.0903744
• Log P: -0.73907137
• 摩尔折射率: 70.8378 cm^3
• 极化性: 27.825565 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.09
• LOG S: -2.4
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4