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

• ChemBase编号: 336100
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CC)C)CC)CCCc1cnccc1
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CC)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C22H34N4O2/c1-4-18(3)17-24-14-10-22(11-15-24)20(27)25(21(28)26(22)5-2)13-7-9-19-8-6-12-23-16-19/h6,8,12,16,18H,4-5,7,9-11,13-15,17H2,1-3H3
• InChIKey: CZUMEZKHHNWEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(2-methylbutyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-methylbutyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-methylbutyl)-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): -0.98080283
• LogD (pH = 7.4): 0.23804231
• Log P: 2.5377953
• 摩尔折射率: 111.2359 cm^3
• 极化性: 43.220383 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.6
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6