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

• ChemBase编号: 843964
• 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(CC)C)CC)CCCc1cnccc1
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC)CCCc1cccnc1)C
• InChI: InChI=1S/C21H32N4O2/c1-4-17(3)23-14-10-21(11-15-23)19(26)24(20(27)25(21)5-2)13-7-9-18-8-6-12-22-16-18/h6,8,12,16-17H,4-5,7,9-11,13-15H2,1-3H3
• InChIKey: RZWFEMBTBVPTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-ethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.317465
• LogD (pH = 7.4): 0.1023955
• Log P: 2.1448288
• 摩尔折射率: 106.5821 cm^3
• 极化性: 41.37933 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: 1.91
• LOG S: -3.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5