ethyl 4-[6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 323345
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: C1(C2(C1)CCN(C(=O)c1sc(cc1)C)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H29N3O4S/c1-3-28-20(27)24-12-10-23(11-13-24)18(25)16-14-21(16)6-8-22(9-7-21)19(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3
• InChIKey: AEAYKUAHRYLJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(5-methyl-2-thienyl)carbonyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7169527
• LogD (pH = 7.4): 1.7169539
• Log P: 1.7169539
• 摩尔折射率: 110.7885 cm^3
• 极化性: 42.22799 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.75
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2