4-[(5-ethylpyridin-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 324516
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C12(N(CCN(C1)Cc1ncc(cc1)CC)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cn1)CC
• InChI: InChI=1S/C21H34N4O2/c1-4-18-5-6-19(22-15-18)16-24-12-11-23(2)21(17-24)8-7-20(26)25(10-9-21)13-14-27-3/h5-6,15H,4,7-14,16-17H2,1-3H3
• InChIKey: JWPYCGMQIBQQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-9-(2-methoxyethyl)-1-methyl-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): -1.9543751
• LogD (pH = 7.4): -0.2029832
• Log P: 1.0526135
• 摩尔折射率: 108.2682 cm^3
• 极化性: 42.310375 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6