7-(2-hydroxyethyl)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 514410
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc3sc(nc3cc2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-20-15-4-3-14(11-16(15)26-13)17(24)22-8-6-19(12-22)5-2-7-21(9-10-23)18(19)25/h3-4,11,23H,2,5-10,12H2,1H3
• InChIKey: MFLXMKTWYSJXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79578197
• LogD (pH = 7.4): 0.79632896
• Log P: 0.79633594
• 摩尔折射率: 99.3464 cm^3
• 极化性: 39.023212 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.28
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3