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

• ChemBase编号: 687541
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2c(s1)cccc2)OCc1ccccc1
• InChI: InChI=1S/C25H27N3O4S/c1-31-24(30)19-15-23(29)28(32-17-18-7-3-2-4-8-18)25(19)11-13-27(14-12-25)16-22-26-20-9-5-6-10-21(20)33-22/h2-10,19H,11-17H2,1H3
• InChIKey: ALTSKNMKJKJITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0207139
• LogD (pH = 7.4): 2.622706
• Log P: 2.932629
• 摩尔折射率: 124.3234 cm^3
• 极化性: 50.04823 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: 3.85
• LOG S: -5.88
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7