ethyl 4-[4-(cyclohexylmethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]piperazine-1-carboxylate

• ChemBase编号: 701480
• 分子式: C24H34N4O3S
• 平均质量: 458.61676
• 单一同位素质量: 458.23516197
• SMILES: c12c(ncn(c1=O)CC1CCCCC1)sc1c2CCC(N2CCN(C(=O)OCC)CC2)C1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CC1CCCCC1
• InChI: InChI=1S/C24H34N4O3S/c1-2-31-24(30)27-12-10-26(11-13-27)18-8-9-19-20(14-18)32-22-21(19)23(29)28(16-25-22)15-17-6-4-3-5-7-17/h16-18H,2-15H2,1H3
• InChIKey: HNCPKEZPYGWFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(cyclohexylmethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(cyclohexylmethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(cyclohexylmethyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6030617
• LogD (pH = 7.4): 3.8589172
• Log P: 3.9659736
• 摩尔折射率: 127.2733 cm^3
• 极化性: 47.92527 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.28
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3