3-methyl-7-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 704362
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-14-17(16(8-10-21-14)15-6-4-3-5-7-15)18(24)23-11-9-20(13-23)12-22(2)19(25)26-20/h3-8,10H,9,11-13H2,1-2H3
• InChIKey: CHKLZIIPDJZWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2917684
• LogD (pH = 7.4): 1.3959184
• Log P: 1.397437
• 摩尔折射率: 96.9017 cm^3
• 极化性: 38.308956 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: 0.81
• LOG S: -2.45
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2