8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 539129
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)Cc1ccccn1)C
• InChI: InChI=1S/C25H30N4O4/c1-18(2)14-29-24(31)28(16-20-5-3-4-10-26-20)23(30)25(29)8-11-27(12-9-25)15-19-6-7-21-22(13-19)33-17-32-21/h3-7,10,13,18H,8-9,11-12,14-17H2,1-2H3
• InChIKey: RAZVXTIRURZZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18584411
• LogD (pH = 7.4): 1.6046785
• Log P: 2.4323673
• 摩尔折射率: 122.3876 cm^3
• 极化性: 47.92185 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.82
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5