2-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 482351
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H23NO3S/c20-16-9-14(18(22-16)7-3-4-8-18)17(21)19-10-12-11-23-15-6-2-1-5-13(12)15/h11,14H,1-10H2,(H,19,21)
• InChIKey: BZBUCFGYWVKDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: 2-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: 2-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4402685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.313016
• LogD (pH = 7.4): 3.313016
• Log P: 3.313016
• 摩尔折射率: 88.5544 cm^3
• 极化性: 34.416508 Å^3
• 极化表面积: 55.4 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: 1
• Log P: 2.48
• LOG S: -3.75
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3