1-methyl-4-[3-(methylsulfanyl)propanoyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 583047
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: N1(C(=O)CCSC)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: CSCCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C17H29N3O2S/c1-4-9-19-10-8-17(7-5-15(19)21)14-20(12-11-18(17)2)16(22)6-13-23-3/h4H,1,5-14H2,2-3H3
• InChIKey: UZSQFKXIPSVFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(methylsulfanyl)propanoyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(methylsulfanyl)propanoyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[3-(methylthio)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6908172
• LogD (pH = 7.4): 0.035986155
• Log P: 0.5696139
• 摩尔折射率: 96.1641 cm^3
• 极化性: 37.347527 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5