8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 562182
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C16H20N2O3S/c19-14(13-12-4-2-1-3-11(12)9-22-13)18-7-5-16(6-8-18)10-17-15(20)21-16/h9H,1-8,10H2,(H,17,20)
• InChIKey: BGPPLZUPDXMGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.638194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.037933
• LogD (pH = 7.4): 2.037931
• Log P: 2.037933
• 摩尔折射率: 83.6717 cm^3
• 极化性: 31.716417 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1