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

• ChemBase编号: 653393
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CCCc1ccncc1)C
• InChI: InChI=1S/C29H38N4O2/c1-22(2)11-17-33-28(35)32(16-5-6-23-9-14-30-15-10-23)27(34)29(33)12-18-31(19-13-29)26-20-24-7-3-4-8-25(24)21-26/h3-4,7-10,14-15,22,26H,5-6,11-13,16-21H2,1-2H3
• InChIKey: YLWQEVLWCBQPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-3-[3-(4-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): 0.75952566
• LogD (pH = 7.4): 2.2745311
• Log P: 4.2158237
• 摩尔折射率: 138.9117 cm^3
• 极化性: 53.775227 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: 3.73
• LOG S: -6.14
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7