2-(2-ethylpyridine-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 542306
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cc(ncc2)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C19H27N3O3/c1-3-16-13-15(5-8-20-16)17(23)22-10-7-19(14-22)6-4-9-21(18(19)24)11-12-25-2/h5,8,13H,3-4,6-7,9-12,14H2,1-2H3
• InChIKey: ULYSQMBRSUIGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyridine-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethylpyridine-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-ethylisonicotinoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7803234
• LogD (pH = 7.4): 0.7902769
• Log P: 0.7904054
• 摩尔折射率: 95.6477 cm^3
• 极化性: 36.590652 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5