N-(cyclohex-1-en-1-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 604721
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCC1=CCCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCC1=CCCCC1
• InChI: InChI=1S/C18H25N3O/c22-18(20-13-15-7-2-1-3-8-15)17(21-11-4-5-12-21)16-9-6-10-19-14-16/h6-7,9-10,14,17H,1-5,8,11-13H2,(H,20,22)
• InChIKey: IFLRSCHMEJZHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.234467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2236043
• LogD (pH = 7.4): 1.7539536
• Log P: 1.9960982
• 摩尔折射率: 89.0516 cm^3
• 极化性: 34.40577 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5