methyl 8-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 570523
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1nc2c(s1)cccc2)C(=O)OC
• InChI: InChI=1S/C21H25N3O4S/c1-3-12-28-24-19(25)13-15(20(26)27-2)21(24)8-10-23(11-9-21)14-18-22-16-6-4-5-7-17(16)29-18/h3-7,15H,1,8-14H2,2H3
• InChIKey: LBNVPUJHKPFJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(1,3-benzothiazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.02749061
• LogD (pH = 7.4): 1.6294827
• Log P: 1.9394059
• 摩尔折射率: 108.8735 cm^3
• 极化性: 43.910187 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.71
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7