N'-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase编号: 825945
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC(CNC(=O)C(=O)N)CC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H31N3O2/c1-13-5-4-8-18(2,3)15(13)7-10-21-9-6-14(12-21)11-20-17(23)16(19)22/h14H,4-12H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: CUUKDXILHGSTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide
• 别名: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 13.542283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1198325
• LogD (pH = 7.4): -1.1773008
• Log P: 1.3361804
• 摩尔折射率: 93.1277 cm^3
• 极化性: 36.125843 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6