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

• ChemBase编号: 793979
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)Cc2cscc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1ccsc1
• InChI: InChI=1S/C18H27N3O2S/c1-3-20-8-7-18(6-4-16(20)22)14-21(10-9-19(18)2)17(23)12-15-5-11-24-13-15/h5,11,13H,3-4,6-10,12,14H2,1-2H3
• InChIKey: GRABBUOBMATPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[2-(thiophen-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[2-(thiophen-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(3-thienylacetyl)-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): -1.4687501
• LogD (pH = 7.4): 0.24772899
• Log P: 0.75181043
• 摩尔折射率: 96.4965 cm^3
• 极化性: 37.25844 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.9
• LOG S: -3.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3