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

• ChemBase编号: 551868
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC3(CC1)CCN(CC3)C)c2)C)N
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C18H24N4OS/c1-12-9-13(10-14-15(12)20-17(19)24-14)16(23)22-8-5-18(11-22)3-6-21(2)7-4-18/h9-10H,3-8,11H2,1-2H3,(H2,19,20)
• InChIKey: AJWSPUOFJXTABN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.790728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.138937
• LogD (pH = 7.4): 0.39615577
• Log P: 2.1720846
• 摩尔折射率: 98.151 cm^3
• 极化性: 37.987934 Å^3
• 极化表面积: 62.46 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: 1.72
• LOG S: -3.18
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 1