2-methyl-8-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 714393
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: n1c(sc2c1ccc(C(=O)N1CCC3(CN(C(C(=O)O)C3)C)CC1)c2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-20-14-4-3-13(9-16(14)26-12)17(23)22-7-5-19(6-8-22)10-15(18(24)25)21(2)11-19/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: WEXDKWFMHVTNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.158524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1150033
• LogD (pH = 7.4): -1.1152273
• Log P: -1.1145936
• 摩尔折射率: 99.2067 cm^3
• 极化性: 39.227695 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -4.4
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2