2-(3-methylbut-2-en-1-yl)-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 396501
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(ccc1)C)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1cccc(n1)C)C
• InChI: InChI=1S/C20H29N3O/c1-16(2)7-10-23-15-20(13-19(23)24)8-11-22(12-9-20)14-18-6-4-5-17(3)21-18/h4-7H,8-15H2,1-3H3
• InChIKey: FFZOBFMYQGDOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4683752
• LogD (pH = 7.4): 1.2360631
• Log P: 1.711033
• 摩尔折射率: 98.1924 cm^3
• 极化性: 38.018944 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4