(2R,3R,6R)-3-(4-fluorophenyl)-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 337709
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: N1(C(=O)c2c(n(nc2)CCC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O/c1-3-10-28-15(2)19(13-25-28)23(29)27-14-20(16-4-6-18(24)7-5-16)22-21(27)17-8-11-26(22)12-9-17/h4-7,13,17,20-22H,3,8-12,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: PSUVIWCBFRDOQX-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(5-methyl-1-propylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46434018
• LogD (pH = 7.4): 2.2182887
• Log P: 2.8576703
• 摩尔折射率: 123.5202 cm^3
• 极化性: 42.350166 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.91
• LOG S: -4.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4