12-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 749225
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC(N(CC1)C(C)C)CC)cc3
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C21H27N3O2S/c1-4-15-12-23(9-10-24(15)13(2)3)21(26)14-5-6-18-17(11-14)16-7-8-22-20(25)19(16)27-18/h5-6,11,13,15H,4,7-10,12H2,1-3H3,(H,22,25)
• InChIKey: UZEMENJDDIRKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.073969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53583044
• LogD (pH = 7.4): 2.2935145
• Log P: 2.9535072
• 摩尔折射率: 109.499 cm^3
• 极化性: 42.500988 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: 2.91
• LOG S: -4.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3