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

• ChemBase编号: 503749
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O4/c1-3-30-25(32)29(17-21-6-4-5-11-27-21)24(31)26(30)9-12-28(13-10-26)16-19(2)14-20-7-8-22-23(15-20)34-18-33-22/h4-8,11,15,19H,3,9-10,12-14,16-18H2,1-2H3
• InChIKey: HAGXPCDFIDTRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-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): -0.7533008
• LogD (pH = 7.4): 0.56606096
• Log P: 2.6430748
• 摩尔折射率: 127.2196 cm^3
• 极化性: 49.687294 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 2.11
• LOG S: -3.45
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6