3-(2-ethylbutyl)-8-[2-(3-methylpiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 632609
• 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)CN1CC(CCC1)C)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCCC(C1)C)CC
• InChI: InChI=1S/C21H37N3O3/c1-4-18(5-2)14-24-16-21(27-20(24)26)8-11-23(12-9-21)19(25)15-22-10-6-7-17(3)13-22/h17-18H,4-16H2,1-3H3
• InChIKey: NROHDOFEWVJKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[2-(3-methylpiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[2-(3-methylpiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(3-methylpiperidin-1-yl)acetyl]-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): -0.3977579
• LogD (pH = 7.4): 1.3757142
• Log P: 2.282577
• 摩尔折射率: 106.5146 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: 4.18
• LOG S: -5.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6