8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 606849
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCCc1cccnc1
• InChI: InChI=1S/C23H36N4O3/c1-22(2,3)18-25-13-9-23(10-14-25)20(28)26(21(29)27(23)15-16-30-4)12-6-8-19-7-5-11-24-17-19/h5,7,11,17H,6,8-10,12-16,18H2,1-4H3
• InChIKey: VFLIMNNPXJWJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-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): -1.3766977
• LogD (pH = 7.4): 0.087996386
• Log P: 2.067444
• 摩尔折射率: 117.3279 cm^3
• 极化性: 45.759163 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.08
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8