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

• ChemBase编号: 631822
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H35N3O3/c1-17(2)15-26-23(29)27(21-13-19-7-5-6-8-20(19)14-21)22(28)24(26)9-11-25(12-10-24)18(3)16-30-4/h5-8,17-18,21H,9-16H2,1-4H3
• InChIKey: NFNHJUSDXNJLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-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-(2-methoxy-1-methylethyl)-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): -0.14030132
• LogD (pH = 7.4): 1.5161983
• Log P: 2.9787776
• 摩尔折射率: 117.8843 cm^3
• 极化性: 45.92284 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.95
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4