2-methoxyethyl 4-[(3-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 627614
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C12(N(CCN(C1)Cc1cc(F)ccc1)C)CCN(C(=O)OCCOC)CC2
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cccc(c1)F
• InChI: InChI=1S/C20H30FN3O3/c1-22-10-11-23(15-17-4-3-5-18(21)14-17)16-20(22)6-8-24(9-7-20)19(25)27-13-12-26-2/h3-5,14H,6-13,15-16H2,1-2H3
• InChIKey: USEMREBLTGQCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[(3-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[(3-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: 2-methoxyethyl 4-(3-fluorobenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2167006
• LogD (pH = 7.4): 0.53677297
• Log P: 1.654249
• 摩尔折射率: 103.1462 cm^3
• 极化性: 39.97362 Å^3
• 极化表面积: 45.25 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: 1.44
• LOG S: -2.19
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6