2-[8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 315122
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C22H29N5O3S/c1-15(2)7-10-27-21(30)26(13-18(23)28)20(29)22(27)8-11-25(12-9-22)14-19-24-16-5-3-4-6-17(16)31-19/h3-6,15H,7-14H2,1-2H3,(H2,23,28)
• InChIKey: IZMJJTUCZLWBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.808985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7167314
• LogD (pH = 7.4): 0.99074954
• Log P: 1.4719093
• 摩尔折射率: 117.6697 cm^3
• 极化性: 46.95713 Å^3
• 极化表面积: 99.84 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: 1
• Log P: 2.08
• LOG S: -3.18
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 6