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

• ChemBase编号: 446556
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CCCCC1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N3O3/c1-3-7-16(2)22-15-19(25-18(22)24)8-12-21(13-9-19)17(23)14-20-10-5-4-6-11-20/h16H,3-15H2,1-2H3
• InChIKey: NVTKOGZLJXCTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[2-(piperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[2-(piperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(piperidin-1-ylacetyl)-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): -0.8832953
• LogD (pH = 7.4): 0.872931
• Log P: 1.5246378
• 摩尔折射率: 97.3892 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5