N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}acetamide

• ChemBase编号: 852240
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O2/c1-13(25)22-9-6-18(26)24-12-17(14-2-4-16(21)5-3-14)20-19(24)15-7-10-23(20)11-8-15/h2-5,15,17,19-20H,6-12H2,1H3,(H,22,25)/t17-,19+,20+/m0/s1
• InChIKey: DVGONMQYBJQSJZ-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.693193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9726477
• LogD (pH = 7.4): -0.19898984
• Log P: 0.62847364
• 摩尔折射率: 97.0269 cm^3
• 极化性: 37.54381 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4