3-(3-methylbutyl)-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 433476
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1ccncc1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H29N3O3/c1-16(2)7-12-23-15-20(26-19(23)25)8-13-22(14-9-20)18(24)4-3-17-5-10-21-11-6-17/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3
• InChIKey: JJFHIAVINCVTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-(3-pyridin-4-ylpropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5978876
• LogD (pH = 7.4): 1.7127124
• Log P: 1.7144533
• 摩尔折射率: 99.114 cm^3
• 极化性: 38.714043 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6