ethyl 4-({4-[(4-methylphenyl)methyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 650010
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H32N4O3S/c1-3-33-26(32)29-12-10-19(11-13-29)28-20-8-9-21-22(14-20)34-24-23(21)25(31)30(16-27-24)15-18-6-4-17(2)5-7-18/h4-7,16,19-20,28H,3,8-15H2,1-2H3
• InChIKey: KXKRUATYSPKWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(4-methylphenyl)methyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[(4-methylphenyl)methyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(4-methylbenzyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.667909
• LogD (pH = 7.4): 1.382112
• Log P: 3.8862236
• 摩尔折射率: 135.2884 cm^3
• 极化性: 50.781025 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.74
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4