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

• ChemBase编号: 704807
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC1CCN(CC1)CC)CC2)CCC(C)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H37N3O3/c1-4-22-10-6-18(7-11-22)15-19(25)23-13-8-21(9-14-23)16-24(20(26)27-21)12-5-17(2)3/h17-18H,4-16H2,1-3H3
• InChIKey: HKFUMLBIOFIHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1-ethylpiperidin-4-yl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(1-ethylpiperidin-4-yl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethylpiperidin-4-yl)acetyl]-3-(3-methylbutyl)-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): -1.5391555
• LogD (pH = 7.4): 0.031100295
• Log P: 1.6852525
• 摩尔折射率: 106.998 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 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: 3.31
• LOG S: -4.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6