1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 552108
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C21H33FN4O/c1-23(2)19(17-7-5-8-18(22)15-17)20(27)26-13-9-21(10-14-26)16-24(3)11-6-12-25(21)4/h5,7-8,15,19H,6,9-14,16H2,1-4H3
• InChIKey: CTGJFCKAINYOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
• 别名: 2-(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1840153
• LogD (pH = 7.4): -1.4329699
• Log P: 1.2453477
• 摩尔折射率: 108.5188 cm^3
• 极化性: 41.92697 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.2
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3