8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 345638
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C23H25N5O3S/c1-26-22(30)28(15-16-3-6-18(31-2)7-4-16)21(29)23(26)9-11-27(12-10-23)14-17-5-8-19-20(13-17)25-32-24-19/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: FDCLHZKEPVCGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxybenzyl)-1-methyl-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): 0.26262438
• LogD (pH = 7.4): 2.0212743
• Log P: 2.686989
• 摩尔折射率: 122.5012 cm^3
• 极化性: 47.807674 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.25
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4