1-methyl-4-[2-(thiophen-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 373702
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)Cc2cscc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1ccsc1
• InChI: InChI=1S/C16H23N3O2S/c1-18-7-8-19(15(21)10-13-3-9-22-11-13)12-16(18)4-2-14(20)17-6-5-16/h3,9,11H,2,4-8,10,12H2,1H3,(H,17,20)
• InChIKey: XMMUAPGRAYXYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(thiophen-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(thiophen-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(3-thienylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.48434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.287987
• LogD (pH = 7.4): -0.5247548
• Log P: 0.17132643
• 摩尔折射率: 86.8512 cm^3
• 极化性: 33.58617 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2