7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 624493
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: n1c(sc2c1CCCC2)CCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCc1nc3c(s1)CCCC3)COCC2
• InChI: InChI=1S/C17H24N2O2S/c20-16-5-7-17(8-10-21-12-17)11-19(16)9-6-15-18-13-3-1-2-4-14(13)22-15/h1-12H2
• InChIKey: QTEFGCLWMPUQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8716857
• LogD (pH = 7.4): 1.8724761
• Log P: 1.8724862
• 摩尔折射率: 86.2635 cm^3
• 极化性: 33.462772 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3