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

• ChemBase编号: 556110
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C26H31N5O2S/c1-19(2)9-13-31-25(33)30(17-20-6-5-12-27-16-20)24(32)26(31)10-14-29(15-11-26)18-23-28-21-7-3-4-8-22(21)34-23/h3-8,12,16,19H,9-11,13-15,17-18H2,1-2H3
• InChIKey: KVWCFGNJKYZYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0472963
• LogD (pH = 7.4): 2.8255084
• Log P: 3.3076692
• 摩尔折射率: 132.2186 cm^3
• 极化性: 52.582214 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6