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

• ChemBase编号: 817531
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C25H40N4O2/c1-20(2)10-16-29-23(31)28(15-6-7-21-8-13-26-14-9-21)22(30)25(29)11-17-27(18-12-25)19-24(3,4)5/h8-9,13-14,20H,6-7,10-12,15-19H2,1-5H3
• InChIKey: BBQRQYFOJVICSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25695074
• LogD (pH = 7.4): 1.7454767
• Log P: 3.7253377
• 摩尔折射率: 124.7066 cm^3
• 极化性: 48.745846 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8