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

• ChemBase编号: 699923
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccoc1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H31N3O3/c1-18(2)15-27-24(30)28(22-13-20-5-3-4-6-21(20)14-22)23(29)25(27)8-10-26(11-9-25)16-19-7-12-31-17-19/h3-7,12,17-18,22H,8-11,13-16H2,1-2H3
• InChIKey: OCUPDQPFYTVUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(furan-3-ylmethyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(furan-3-ylmethyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(3-furylmethyl)-1-isobutyl-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): 0.8472274
• LogD (pH = 7.4): 2.6213183
• Log P: 3.4738967
• 摩尔折射率: 119.548 cm^3
• 极化性: 46.161697 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.13
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4