8-{2-[ethyl(methyl)amino]acetyl}-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 320681
• 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)CN(CC)C)CCC2)CCc1ncccc1
• Canonical SMILES: CCN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-23(2)15-20(27)24-13-6-10-21(16-24)11-8-19(26)25(17-21)14-9-18-7-4-5-12-22-18/h4-5,7,12H,3,6,8-11,13-17H2,1-2H3
• InChIKey: BYYMGIGEGARZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[ethyl(methyl)amino]acetyl}-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[ethyl(methyl)amino]acetyl}-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(N-ethyl-N-methylglycyl)-2-[2-(2-pyridinyl)ethyl]-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): -1.767996
• LogD (pH = 7.4): 8.8128465E-4
• Log P: 0.53110635
• 摩尔折射率: 106.0779 cm^3
• 极化性: 41.379665 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: 1.27
• LOG S: -1.7
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6