9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 440996
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)c2c(sc1)CCCC2
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C21H31N3O2S/c1-3-23-11-10-21(9-8-19(23)25)15-24(13-12-22(21)2)20(26)17-14-27-18-7-5-4-6-16(17)18/h14H,3-13,15H2,1-2H3
• InChIKey: SGKGJDPHFAKQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): 0.3632441
• LogD (pH = 7.4): 2.0013008
• Log P: 2.3563387
• 摩尔折射率: 109.8654 cm^3
• 极化性: 41.687428 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.04
• LOG S: -4.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2