2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 865750
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc3c(s1)CCCC3)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H25N5OS/c1-21(2)16-19-15(23)17(20-16)7-9-22(10-8-17)11-14-18-12-5-3-4-6-13(12)24-14/h3-11H2,1-2H3,(H,19,20,23)
• InChIKey: XIXGWZNREBTBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.02681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9376495
• LogD (pH = 7.4): 0.9627535
• Log P: 1.3291883
• 摩尔折射率: 94.93 cm^3
• 极化性: 36.164486 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 3