8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 376850
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H30N4O4S/c1-33-15-14-30-25(32)29(17-19-6-5-7-20(16-19)34-2)24(31)26(30)10-12-28(13-11-26)18-23-27-21-8-3-4-9-22(21)35-23/h3-9,16H,10-15,17-18H2,1-2H3
• InChIKey: SPESYVVBOWOUDR-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): 0.5211371
• LogD (pH = 7.4): 2.2286177
• Log P: 2.7097769
• 摩尔折射率: 133.46 cm^3
• 极化性: 53.01382 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.38
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6