2-{8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 565295
• 分子式: C22H30N4O5
• 平均质量: 430.4974
• 单一同位素质量: 430.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)CC(=O)N
• InChI: InChI=1S/C22H30N4O5/c1-3-26-21(29)25(13-19(23)27)20(28)22(26)6-8-24(9-7-22)12-15(2)10-16-4-5-17-18(11-16)31-14-30-17/h4-5,11,15H,3,6-10,12-14H2,1-2H3,(H2,23,27)
• InChIKey: IKMXZNUOPGEPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.776177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6534483
• LogD (pH = 7.4): -1.3509511
• Log P: 0.7258429
• 摩尔折射率: 113.1929 cm^3
• 极化性: 44.096478 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.78
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6