9-(2-methoxyethyl)-1-methyl-4-[2-(pyridin-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 649693
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)Cc2ccncc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O3/c1-22-11-12-24(19(26)15-17-4-8-21-9-5-17)16-20(22)6-3-18(25)23(10-7-20)13-14-27-2/h4-5,8-9H,3,6-7,10-16H2,1-2H3
• InChIKey: JAMQBWUJNRSRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[2-(pyridin-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[2-(pyridin-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(pyridin-4-ylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9890952
• LogD (pH = 7.4): -1.1641691
• Log P: -0.6500874
• 摩尔折射率: 103.5287 cm^3
• 极化性: 40.24169 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.11
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5