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

• ChemBase编号: 858177
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C17H22N2O2S/c20-15-9-17(11-18-15)5-7-19(8-6-17)16(21)13-10-22-14-4-2-1-3-12(13)14/h10H,1-9,11H2,(H,18,20)
• InChIKey: DHSSZDUYTKJFKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8526722
• LogD (pH = 7.4): 1.8526723
• Log P: 1.8526725
• 摩尔折射率: 87.1203 cm^3
• 极化性: 32.815907 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1