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

• ChemBase编号: 695086
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)23-18(24)20(21(3)19(23)25)8-10-22(11-9-20)17-12-15-6-4-5-7-16(15)13-17/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: AXBUSLSRNMEYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-isopropyl-1-methyl-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): -1.2184336
• LogD (pH = 7.4): 0.14342888
• Log P: 2.1382577
• 摩尔折射率: 97.8452 cm^3
• 极化性: 37.710636 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1