8-cycloheptyl-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 375096
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCCCC1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N4O3/c1-30-16-15-27-22(29)26(18-19-7-6-12-24-17-19)21(28)23(27)10-13-25(14-11-23)20-8-4-2-3-5-9-20/h6-7,12,17,20H,2-5,8-11,13-16,18H2,1H3
• InChIKey: NUKHGDNOQCSBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cycloheptyl-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cycloheptyl-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cycloheptyl-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5838046
• LogD (pH = 7.4): -0.67910856
• Log P: 1.9557493
• 摩尔折射率: 115.4448 cm^3
• 极化性: 45.03221 Å^3
• 极化表面积: 65.98 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: 1.87
• LOG S: -2.81
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5