N-(2-cyclooctylethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 532088
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)CCC(C(=O)NCCC2CCCCCCC2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCC1CCCCCCC1
• InChI: InChI=1S/C23H39N3O3/c27-21-10-6-15-25(21)16-7-17-26-18-20(11-12-22(26)28)23(29)24-14-13-19-8-4-2-1-3-5-9-19/h19-20H,1-18H2,(H,24,29)
• InChIKey: CTSPIPKLBDHSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclooctylethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-cyclooctylethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(2-cyclooctylethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7865577
• LogD (pH = 7.4): 1.7865579
• Log P: 1.7865579
• 摩尔折射率: 114.2364 cm^3
• 极化性: 44.53837 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.801601

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8