6-hydroxy-1-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-2-one

• ChemBase编号: 361943
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN(CC(C1)O)CCC1=C(CCCC1(C)C)C)Cc1cnccc1
• Canonical SMILES: OC1CN(CCC2=C(C)CCCC2(C)C)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H33N3O2/c1-17-6-4-9-22(2,3)20(17)8-11-24-14-19(26)15-25(21(27)16-24)13-18-7-5-10-23-12-18/h5,7,10,12,19,26H,4,6,8-9,11,13-16H2,1-3H3
• InChIKey: GWLZWRCEJONRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-1-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-2-one
• 别名: 6-hydroxy-1-(3-pyridinylmethyl)-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.4958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38911277
• LogD (pH = 7.4): 1.3816843
• Log P: 1.9192493
• 摩尔折射率: 108.7162 cm^3
• 极化性: 42.389927 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -1.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5