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

• ChemBase编号: 668438
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(cc1)CCC)CC2)CCN(C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H31N3O3/c1-4-5-16-6-7-17(24-16)14-21-10-8-19(9-11-21)15-22(18(23)25-19)13-12-20(2)3/h6-7H,4-5,8-15H2,1-3H3
• InChIKey: QOJFXIGQIQANTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(5-propylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(5-propylfuran-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(5-propyl-2-furyl)methyl]-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): -3.6063707
• LogD (pH = 7.4): -0.079744145
• Log P: 1.7854215
• 摩尔折射率: 98.5519 cm^3
• 极化性: 38.238365 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: 2.83
• LOG S: -3.16
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7