2-(dimethylamino)-2-(4-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: 554852
• 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(c4ccc(cc4)F)N(C)C)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN(C(C(=O)N1C[C@]23[C@@](C1)(CN(C3)C)CN(C2)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H29FN4O/c1-22(2)17(15-5-7-16(21)8-6-15)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: FIJFWZJXGNLOGQ-CTXDPNEZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-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-(4-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-(4-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): -5.312442
• LogD (pH = 7.4): -1.3027879
• Log P: 0.611001
• 摩尔折射率: 101.5728 cm^3
• 极化性: 39.35974 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