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

• ChemBase编号: 343458
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CCCc2sccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C20H31N3O2S/c1-3-22-12-11-20(10-9-19(22)25)16-23(14-13-21(20)2)18(24)8-4-6-17-7-5-15-26-17/h5,7,15H,3-4,6,8-14,16H2,1-2H3
• InChIKey: PQUSLJHJQHOUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[4-(thiophen-2-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[4-(thiophen-2-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[4-(2-thienyl)butanoyl]-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): -0.45862246
• LogD (pH = 7.4): 1.260925
• Log P: 1.7733872
• 摩尔折射率: 105.6366 cm^3
• 极化性: 40.936474 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: 2.81
• LOG S: -4.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5