ethyl 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}piperidine-1-carboxylate

• ChemBase编号: 388644
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H34FN3O2/c1-2-29-22(28)26-13-8-21(9-14-26)27-15-11-23(18-27)10-3-12-25(17-23)16-19-4-6-20(24)7-5-19/h4-7,21H,2-3,8-18H2,1H3
• InChIKey: RNMJAZATZBHSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1670477
• LogD (pH = 7.4): 0.16514833
• Log P: 2.8349264
• 摩尔折射率: 113.6932 cm^3
• 极化性: 44.0541 Å^3
• 极化表面积: 36.02 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: 3.94
• LOG S: -3.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3