8-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 449691
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H24N2O3S/c21-16(15-11-13-5-2-1-3-6-14(13)24-15)20-9-4-7-18(8-10-20)12-19-17(22)23-18/h11H,1-10,12H2,(H,19,22)
• InChIKey: VNFJNBHSJAYWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.613019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1323037
• LogD (pH = 7.4): 3.1323016
• Log P: 3.132304
• 摩尔折射率: 92.8554 cm^3
• 极化性: 35.379868 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: 3.4
• LOG S: -4.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1