ethyl 4-{6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 463541
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: C1(C2(C1)CCN(Cc1nc(cs1)c1ccccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3S/c1-2-32-24(31)29-14-12-28(13-15-29)23(30)20-16-25(20)8-10-27(11-9-25)17-22-26-21(18-33-22)19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3
• InChIKey: OOPJPIFGNYGUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(4-phenyl-1,3-thiazol-2-yl)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): 0.4160687
• LogD (pH = 7.4): 2.111971
• Log P: 2.5666509
• 摩尔折射率: 127.8128 cm^3
• 极化性: 50.965473 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4