ethyl 4-(6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 399872
• 分子式: C26H40N4O3S
• 平均质量: 488.6858
• 单一同位素质量: 488.28211216
• SMILES: C1(C2(C1)CCN(Cc1scc(c1)CN1CCCCC1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C26H40N4O3S/c1-2-33-25(32)30-14-12-29(13-15-30)24(31)23-17-26(23)6-10-28(11-7-26)19-22-16-21(20-34-22)18-27-8-4-3-5-9-27/h16,20,23H,2-15,17-19H2,1H3
• InChIKey: UORHFUGSJPWOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(6-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-6-azaspiro[2.5]oct-1-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0815306
• LogD (pH = 7.4): 0.30045667
• Log P: 2.5062604
• 摩尔折射率: 136.0878 cm^3
• 极化性: 52.751072 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.19
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5