8-(adamantan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 316423
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1C3CC4CC1CC(C3)C4)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1C2CC3CC1CC(C2)C3)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H37N3O2/c1-2-30-27(33)31(24-16-20-5-3-4-6-21(20)17-24)26(32)28(30)7-9-29(10-8-28)25-22-12-18-11-19(14-22)15-23(25)13-18/h3-6,18-19,22-25H,2,7-17H2,1H3
• InChIKey: CWFOZJMLNXFTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(adamantan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(adamantan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-adamantyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40750915
• LogD (pH = 7.4): 0.88948125
• Log P: 3.8974853
• 摩尔折射率: 128.8766 cm^3
• 极化性: 50.41125 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2