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

• ChemBase编号: 757192
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C)CCCc1ccncc1)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)8-14-25-20(27)24(13-4-5-18-6-11-22-12-7-18)19(26)21(25)9-15-23(3)16-10-21/h6-7,11-12,17H,4-5,8-10,13-16H2,1-3H3
• InChIKey: JEROADCUKOHNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-methyl-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-methyl-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): -1.0091023
• LogD (pH = 7.4): 0.82303023
• Log P: 2.1030335
• 摩尔折射率: 106.5643 cm^3
• 极化性: 41.37918 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6