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

• ChemBase编号: 710769
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-4-23-20(26)24(18-13-16-7-5-6-8-17(16)14-18)19(25)21(23)9-11-22(12-10-21)15(2)3/h5-8,15,18H,4,9-14H2,1-3H3
• InChIKey: NLLPOEDCDVNXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-isopropyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-isopropyl-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): -0.76804376
• LogD (pH = 7.4): 0.757327
• Log P: 2.4950657
• 摩尔折射率: 102.5938 cm^3
• 极化性: 39.70463 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: 2.13
• LOG S: -3.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1