3-[2-(dimethylamino)ethyl]-8-(3-phenoxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 535682
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCOc1ccccc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)13-14-23-16-20(27-19(23)25)9-11-22(12-10-20)18(24)8-15-26-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: YMOXSHQYQFDALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(3-phenoxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(3-phenoxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-phenoxypropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.037
• LogD (pH = 7.4): -0.28116775
• Log P: 0.81486
• 摩尔折射率: 102.2064 cm^3
• 极化性: 39.98418 Å^3
• 极化表面积: 62.32 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: 2.04
• LOG S: -3.68
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7