2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 510856
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCC=C)CCC2)CCc1ncccc1
• Canonical SMILES: C=CCNC(=O)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O2/c1-2-11-23-19(26)15-24-13-5-9-21(16-24)10-7-20(27)25(17-21)14-8-18-6-3-4-12-22-18/h2-4,6,12H,1,5,7-11,13-17H2,(H,23,26)
• InChIKey: GTMAVWPTCIWGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{9-oxo-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-{9-oxo-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.509266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4366952
• LogD (pH = 7.4): 0.2766842
• Log P: 0.6818722
• 摩尔折射率: 105.5953 cm^3
• 极化性: 41.13779 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7