1-cyclohexyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 331254
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C28H34N4O4/c33-26-13-7-15-31(26)24-12-6-8-21(16-24)28(35)30-17-25(36-20-22-9-4-5-14-29-22)18-32(27(34)19-30)23-10-2-1-3-11-23/h4-6,8-9,12,14,16,23,25H,1-3,7,10-11,13,15,17-20H2
• InChIKey: USXSZNCJWJJBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.402088
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9390813
• LogD (pH = 7.4): 1.9471167
• Log P: 1.9472202
• 摩尔折射率: 135.1966 cm^3
• 极化性: 52.242867 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.25
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6