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

• ChemBase编号: 363916
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C26H32N4O4/c1-19(2)14-28-15-23(34-18-20-6-4-10-27-13-20)16-29(17-25(28)32)26(33)21-7-3-8-22(12-21)30-11-5-9-24(30)31/h3-4,6-8,10,12-13,19,23H,5,9,11,14-18H2,1-2H3
• InChIKey: CKXJKTJENPQMQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.433401
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2506334
• LogD (pH = 7.4): 1.3099556
• Log P: 1.310781
• 摩尔折射率: 128.4488 cm^3
• 极化性: 49.289173 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.72
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6