4-methyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,3-benzothiazol-2-amine

• ChemBase编号: 343820
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(sc2c1c(cc(C(=O)N1CCC3(OCCC3)CC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N3O2S/c1-11-9-12(10-13-14(11)19-16(18)23-13)15(21)20-6-4-17(5-7-20)3-2-8-22-17/h9-10H,2-8H2,1H3,(H2,18,19)
• InChIKey: WAUMPJCDBRTJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.790752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0391388
• LogD (pH = 7.4): 2.0705452
• Log P: 2.070962
• 摩尔折射率: 91.1215 cm^3
• 极化性: 35.31934 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.63
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 1