7-methyl-3-[2-(phenylsulfanyl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 783763
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CSc1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c1-20-11-5-10-19-17(23)18(20)8-12-21(13-9-18)16(22)14-24-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,19,23)
• InChIKey: XYWJCLOMXSCAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(phenylsulfanyl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[2-(phenylsulfanyl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(phenylthio)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.030855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.787598
• LogD (pH = 7.4): -0.06746985
• Log P: 0.44662672
• 摩尔折射率: 97.8555 cm^3
• 极化性: 37.95905 Å^3
• 极化表面积: 52.65 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: 1.39
• LOG S: -2.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3