2-{8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 391757
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(=O)N(C(=O)N3CCc2ccccc2)CC(=O)N)cc2c1OCO2
• InChI: InChI=1S/C26H30N4O6/c1-34-20-13-19(14-21-23(20)36-17-35-21)15-28-11-8-26(9-12-28)24(32)29(16-22(27)31)25(33)30(26)10-7-18-5-3-2-4-6-18/h2-6,13-14H,7-12,15-17H2,1H3,(H2,27,31)
• InChIKey: WHWTZOXTKMTDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.758631
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2846062
• LogD (pH = 7.4): 0.47207063
• Log P: 1.1262953
• 摩尔折射率: 130.4475 cm^3
• 极化性: 50.75004 Å^3
• 极化表面积: 114.64 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: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.7
• 极化表面积: 114.64 Å^2
• 可自由旋转的化学键: 7