2-(dimethylamino)-2-(2-fluorophenyl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]ethan-1-one

• ChemBase编号: 856516
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: [C@@]123[C@@](CN(C(=O)C(c4c(F)cccc4)N(C)C)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@@](C1)(CN(C2)C)CN(C3)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H29FN4O/c1-22(2)17(15-7-5-6-8-16(15)21)18(26)25-13-19-9-23(3)10-20(19,14-25)12-24(4)11-19/h5-8,17H,9-14H2,1-4H3/t17?,19-,20?
• InChIKey: HZGQKCAEWRYQTN-AATDYUJSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]ethanone
• 别名: 2-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl]-1-(2-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): -4.617543
• LogD (pH = 7.4): -1.1732243
• Log P: 0.611001
• 摩尔折射率: 101.5728 cm^3
• 极化性: 39.359543 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: 1.82
• LOG S: -3.38
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3