3-[2-(dimethylamino)ethyl]-8-[3-(5-methylfuran-2-yl)butyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 444363
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCC(c1oc(cc1)C)C)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C20H33N3O3/c1-16(18-6-5-17(2)25-18)7-10-22-11-8-20(9-12-22)15-23(19(24)26-20)14-13-21(3)4/h5-6,16H,7-15H2,1-4H3
• InChIKey: SDGKQESWTAUIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[3-(5-methylfuran-2-yl)butyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[3-(5-methylfuran-2-yl)butyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[3-(5-methyl-2-furyl)butyl]-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): -4.1875424
• LogD (pH = 7.4): -0.76144224
• Log P: 1.7606257
• 摩尔折射率: 103.4085 cm^3
• 极化性: 40.004887 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.57
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7