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

• ChemBase编号: 488725
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C26H31N5O3S/c1-34-17-16-31-25(33)30(13-5-7-20-6-4-12-27-18-20)24(32)26(31)10-14-29(15-11-26)19-23-28-21-8-2-3-9-22(21)35-23/h2-4,6,8-9,12,18H,5,7,10-11,13-17,19H2,1H3
• InChIKey: IWQKDAZIYIDTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-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-(1,3-benzothiazol-2-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-benzothiazol-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10191047
• LogD (pH = 7.4): 1.9005153
• Log P: 2.3830056
• 摩尔折射率: 134.1959 cm^3
• 极化性: 53.280273 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.79
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8