1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 864695
• 分子式: C28H42N4O2
• 平均质量: 466.65868
• 单一同位素质量: 466.3307766
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCC1=C(C)CCCC1(C)C)CCCc1cccnc1
• InChI: InChI=1S/C28H42N4O2/c1-5-32-26(34)31(17-8-11-23-10-7-16-29-21-23)25(33)28(32)14-19-30(20-15-28)18-12-24-22(2)9-6-13-27(24,3)4/h7,10,16,21H,5-6,8-9,11-15,17-20H2,1-4H3
• InChIKey: BOFMESVUGOKMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-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): 0.22475952
• LogD (pH = 7.4): 1.3838801
• Log P: 3.7546697
• 摩尔折射率: 137.4694 cm^3
• 极化性: 53.30343 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: 4.63
• LOG S: -5.64
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7