4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 735793
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N2CCN(c3c(cncc3)C)CCC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-14-21-8-5-17(15)22-9-4-10-23(12-11-22)19(25)16-13-18(24)26-20(16)6-2-3-7-20/h5,8,14,16H,2-4,6-7,9-13H2,1H3
• InChIKey: FZEXHURSMQMFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.256794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5565659
• LogD (pH = 7.4): 0.6167645
• Log P: 1.5410318
• 摩尔折射率: 98.6107 cm^3
• 极化性: 37.91808 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2