9-ethyl-1-methyl-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 672181
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnc(o1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC)c1cnccc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C20H28N6O2/c1-3-26-10-8-20(7-6-18(26)27)15-25(12-11-24(20)2)14-17-22-23-19(28-17)16-5-4-9-21-13-16/h4-5,9,13H,3,6-8,10-12,14-15H2,1-2H3
• InChIKey: UNZIAHACFNBYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.245466
• LogD (pH = 7.4): -1.470519
• Log P: -0.5036885
• 摩尔折射率: 118.2075 cm^3
• 极化性: 41.572163 Å^3
• 极化表面积: 78.6 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: 7
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.34
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4