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

• ChemBase编号: 540596
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC1N(C)CCCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CC1CCCCN1C)C
• InChI: InChI=1S/C20H35N3O3/c1-16(2)7-11-23-15-20(26-19(23)25)8-12-22(13-9-20)18(24)14-17-6-4-5-10-21(17)3/h16-17H,4-15H2,1-3H3
• InChIKey: UKTZPYANHMTZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[2-(1-methylpiperidin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[2-(1-methylpiperidin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(1-methylpiperidin-2-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): -1.6428431
• LogD (pH = 7.4): -0.23273604
• Log P: 1.6918617
• 摩尔折射率: 101.8886 cm^3
• 极化性: 40.024403 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: 2.91
• LOG S: -4.35
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5