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

• ChemBase编号: 666603
• 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)CCc1cnccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-5-16(2)23-15-20(26-19(23)25)9-12-22(13-10-20)18(24)8-7-17-6-4-11-21-14-17/h4,6,11,14,16H,3,5,7-10,12-13,15H2,1-2H3
• InChIKey: JQNZETCVELKJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[3-(pyridin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(3-pyridin-3-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): 1.7520975
• LogD (pH = 7.4): 1.8426871
• Log P: 1.8440093
• 摩尔折射率: 98.9842 cm^3
• 极化性: 38.714195 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