2-[2-(dimethylamino)ethyl]-8-[3-(pyridin-2-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 537816
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1ncccc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCc2ccccn2)CCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-23(2)14-15-25-17-21(11-9-20(25)27)10-5-13-24(16-21)19(26)8-7-18-6-3-4-12-22-18/h3-4,6,12H,5,7-11,13-17H2,1-2H3
• InChIKey: SKNZYKOSJHRVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[3-(pyridin-2-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[3-(pyridin-2-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(3-pyridin-2-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4895253
• LogD (pH = 7.4): -0.688667
• Log P: 0.41131115
• 摩尔折射率: 106.0287 cm^3
• 极化性: 41.379753 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6