8-[(5-ethylpyridin-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 614197
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CC=C(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H31N3O/c1-4-18-5-6-19(22-14-18)15-23-11-8-21(9-12-23)13-20(25)24(16-21)10-7-17(2)3/h5-7,14H,4,8-13,15-16H2,1-3H3
• InChIKey: RBTYEJJLIOWSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-ethyl-2-pyridinyl)methyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47087753
• LogD (pH = 7.4): 2.1370583
• Log P: 2.537653
• 摩尔折射率: 103.2431 cm^3
• 极化性: 39.862335 Å^3
• 极化表面积: 36.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.06
• 极化表面积: 36.44 Å^2