(1S,2R)-N1-[3-(morpholin-4-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 836182
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: [C@@H]1([C@@H](C(=O)NCCCN2CCOCC2)CCCC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H33N3O3/c1-2-8-19-17(22)15-6-3-4-7-16(15)18(23)20-9-5-10-21-11-13-24-14-12-21/h15-16H,2-14H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: AFDRVAQAGHFVKJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[3-(morpholin-4-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[3-(morpholin-4-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-(3-morpholin-4-ylpropyl)-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.593154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82736206
• LogD (pH = 7.4): 0.5391404
• Log P: 0.6858021
• 摩尔折射率: 94.7552 cm^3
• 极化性: 37.071556 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.18
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8