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

• ChemBase编号: 553376
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nccnc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C16H23N5O3/c1-19(2)9-10-21-12-16(24-15(21)23)3-7-20(8-4-16)14(22)13-11-17-5-6-18-13/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: UMYKKBRUOKBDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9862363
• LogD (pH = 7.4): -2.2304041
• Log P: -1.1343764
• 摩尔折射率: 87.5296 cm^3
• 极化性: 33.671265 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.32
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4