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

• ChemBase编号: 435916
• 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)CCC1CN(CCC1)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCC1CCCN(C1)C)C
• InChI: InChI=1S/C21H37N3O3/c1-17(2)8-12-24-16-21(27-20(24)26)9-13-23(14-10-21)19(25)7-6-18-5-4-11-22(3)15-18/h17-18H,4-16H2,1-3H3
• InChIKey: JNGUMHAQZUMZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[3-(1-methylpiperidin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[3-(1-methylpiperidin-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[3-(1-methylpiperidin-3-yl)propanoyl]-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): -1.3927139
• LogD (pH = 7.4): 0.15635023
• Log P: 1.8509669
• 摩尔折射率: 106.7734 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: 3.14
• LOG S: -4.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6