3-(3-methylbutyl)-8-(1-methylpiperidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 490796
• 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)C1N(C)CCCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCCCN1C)C
• InChI: InChI=1S/C19H33N3O3/c1-15(2)7-11-22-14-19(25-18(22)24)8-12-21(13-9-19)17(23)16-6-4-5-10-20(16)3/h15-16H,4-14H2,1-3H3
• InChIKey: YQUSNYWBJNEWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-(1-methylpiperidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-(1-methylpiperidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(1-methylpiperidin-2-yl)carbonyl]-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): -0.82784957
• LogD (pH = 7.4): 0.9322621
• Log P: 1.6070381
• 摩尔折射率: 97.2643 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4