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

• ChemBase编号: 333398
• 分子式: C22H29F2N3O3
• 平均质量: 421.4807664
• 单一同位素质量: 421.21769824
• SMILES: C1(C2(C1)CCN(Cc1c(c(F)ccc1)F)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H29F2N3O3/c1-2-30-21(29)27-12-10-26(11-13-27)20(28)17-14-22(17)6-8-25(9-7-22)15-16-4-3-5-18(23)19(16)24/h3-5,17H,2,6-15H2,1H3
• InChIKey: USSABCHFGKVQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(2,3-difluorophenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(2,3-difluorophenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(2,3-difluorobenzyl)-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): 0.21520834
• LogD (pH = 7.4): 1.7978327
• Log P: 2.08702
• 摩尔折射率: 108.946 cm^3
• 极化性: 41.657368 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3