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

• ChemBase编号: 417304
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCO2)CCCc1cccnc1
• InChI: InChI=1S/C26H32N4O5/c1-33-15-14-30-25(32)29(11-3-5-20-4-2-10-27-17-20)24(31)26(30)8-12-28(13-9-26)18-21-6-7-22-23(16-21)35-19-34-22/h2,4,6-7,10,16-17H,3,5,8-9,11-15,18-19H2,1H3
• InChIKey: XPPLDWPOMZCZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.900735
• LogD (pH = 7.4): 0.9640471
• Log P: 1.7928466
• 摩尔折射率: 129.5651 cm^3
• 极化性: 50.471504 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.58
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8