6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,4-diazepan-2-one

• ChemBase编号: 315509
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(C1C(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1)(C)C)(C)C
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C23H33N3O3/c1-22(2)20(23(22,3)4)21(28)26-13-18(29-15-16-7-8-16)12-25(19(27)14-26)11-17-6-5-9-24-10-17/h5-6,9-10,16,18,20H,7-8,11-15H2,1-4H3
• InChIKey: LJFMEWFBMZSXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.40039
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5457565
• LogD (pH = 7.4): 1.6170202
• Log P: 1.6180298
• 摩尔折射率: 110.5485 cm^3
• 极化性: 43.50381 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.67
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6