ethyl 4-{6-benzoyl-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 854175
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(C2(C1)CCN(C(=O)c1ccccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-2-29-21(28)25-14-12-24(13-15-25)20(27)18-16-22(18)8-10-23(11-9-22)19(26)17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
• InChIKey: OYRLNFMUZOJMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-benzoyl-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-benzoyl-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(6-benzoyl-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): 1.1582104
• LogD (pH = 7.4): 1.1582117
• Log P: 1.1582117
• 摩尔折射率: 108.8423 cm^3
• 极化性: 41.741764 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: 1.24
• LOG S: -4.15
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2