1-benzyl-4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 493922
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)C2C3(OC(=O)C2)CCCCC3)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O5/c32-25-19-31(27(34)24-14-26(33)36-28(24)11-5-2-6-12-28)18-23(35-20-22-10-7-13-29-15-22)17-30(25)16-21-8-3-1-4-9-21/h1,3-4,7-10,13,15,23-24H,2,5-6,11-12,14,16-20H2
• InChIKey: LXXWSXALXUGMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.145815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0224378
• LogD (pH = 7.4): 2.08176
• Log P: 2.0825853
• 摩尔折射率: 132.4266 cm^3
• 极化性: 52.032135 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.26
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6