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

• ChemBase编号: 564422
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-20(2,3)16-23-10-7-21(8-11-23)18(26)24(15-17-6-5-9-22-14-17)19(27)25(21)12-13-28-4/h5-6,9,14H,7-8,10-13,15-16H2,1-4H3
• InChIKey: ZXWBKPAAJVHBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-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): -2.0892045
• LogD (pH = 7.4): -0.64490354
• Log P: 1.3342141
• 摩尔折射率: 107.9719 cm^3
• 极化性: 42.078995 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.97
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6