4-(naphthalen-2-ylmethyl)-1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 747917
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3cc4c(cc3)cccc4)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(C(=O)CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H30N2O4/c29-23-10-13-27(25(31)22-17-24(30)32-26(22)11-4-1-5-12-26)14-15-28(23)18-19-8-9-20-6-2-3-7-21(20)16-19/h2-3,6-9,16,22H,1,4-5,10-15,17-18H2
• InChIKey: LPOGDTDXQKGPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-ylmethyl)-1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(naphthalen-2-ylmethyl)-1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,4-diazepan-5-one
• 别名: 4-(2-naphthylmethyl)-1-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 18.253176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7894824
• LogD (pH = 7.4): 2.7894826
• Log P: 2.7894826
• 摩尔折射率: 120.4068 cm^3
• 极化性: 48.284626 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.11
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3