4-[2-(3-fluorophenyl)ethyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 708949
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C12(N(CCN(C1)CCc1cc(F)ccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCc1cccc(c1)F)CCN2C
• InChI: InChI=1S/C21H32FN3O2/c1-23-12-13-24(10-7-18-4-3-5-19(22)16-18)17-21(23)8-6-20(26)25(11-9-21)14-15-27-2/h3-5,16H,6-15,17H2,1-2H3
• InChIKey: NNPWACVGKHIXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(3-fluorophenyl)ethyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(3-fluorophenyl)ethyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5182073
• LogD (pH = 7.4): 0.098394446
• Log P: 1.6621871
• 摩尔折射率: 106.2765 cm^3
• 极化性: 41.02745 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6