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

• ChemBase编号: 420335
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H33N3O2/c1-16(2)15-25-22(28)26(20-13-18-7-5-6-8-19(18)14-20)21(27)23(25)9-11-24(12-10-23)17(3)4/h5-8,16-17,20H,9-15H2,1-4H3
• InChIKey: KYWPNKONRGPTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-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)-8-isopropyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-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): 0.119451575
• LogD (pH = 7.4): 1.6448225
• Log P: 3.382561
• 摩尔折射率: 111.5894 cm^3
• 极化性: 43.38892 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2