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

• ChemBase编号: 755226
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(C(O)C)ccc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1cccc(n1)C(O)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)7-10-23-14-20(13-19(23)25)8-11-22(12-9-20)18-6-4-5-17(21-18)16(3)24/h4-7,16,24H,8-14H2,1-3H3
• InChIKey: HFFKBWNRIOOVEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5649377
• LogD (pH = 7.4): 2.1267896
• Log P: 2.1421819
• 摩尔折射率: 101.1101 cm^3
• 极化性: 38.315567 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4