3-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 661291
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(c1c(F)cccc1)N(C)C)CC2
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C20H29FN4O2/c1-23(2)17(15-7-4-5-8-16(15)21)18(26)25-13-9-20(10-14-25)19(27)22-11-6-12-24(20)3/h4-5,7-8,17H,6,9-14H2,1-3H3,(H,22,27)
• InChIKey: KLTKHLZNYTZAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(dimethylamino)(2-fluorophenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.582577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.680807
• LogD (pH = 7.4): -0.12229418
• Log P: 0.42579848
• 摩尔折射率: 103.4534 cm^3
• 极化性: 39.79021 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3