3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3,3-dimethylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 859093
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(C)(C)C)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)CC(C)(C)C)C
• InChI: InChI=1S/C21H38N4O3/c1-20(2,3)14-18(26)24-10-7-21(8-11-24)16-25(19(27)28-21)13-12-23-9-6-17(15-23)22(4)5/h17H,6-16H2,1-5H3
• InChIKey: JOKXBVMBWHENLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3,3-dimethylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3,3-dimethylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3,3-dimethylbutanoyl)-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): -2.6899672
• LogD (pH = 7.4): -1.328089
• Log P: 0.75996083
• 摩尔折射率: 110.3822 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.6
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6