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

• ChemBase编号: 631129
• 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)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)CCCc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-2-29-24(31)28(12-4-6-19-5-3-11-26-16-19)23(30)25(29)9-13-27(14-10-25)17-20-7-8-21-22(15-20)33-18-32-21/h3,5,7-8,11,15-16H,2,4,6,9-10,12-14,17-18H2,1H3
• InChIKey: BWCAOAGVKSLGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(3-pyridinyl)propyl]-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): -0.4969526
• LogD (pH = 7.4): 1.3678294
• Log P: 2.19663
• 摩尔折射率: 123.2702 cm^3
• 极化性: 47.923126 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: 1.9
• LOG S: -3.25
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6