(2R,3S,6R)-5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 837208
• 分子式: C23H29FN4
• 平均质量: 380.5015632
• 单一同位素质量: 380.23762517
• SMILES: c1(c(n(nc1)C)C1CC1)CN1[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C23H29FN4/c1-26-21(16-2-3-16)18(12-25-26)13-28-14-20(15-4-6-19(24)7-5-15)23-22(28)17-8-10-27(23)11-9-17/h4-7,12,16-17,20,22-23H,2-3,8-11,13-14H2,1H3/t20-,22-,23-/m1/s1
• InChIKey: LTHSLUMMGQBBLY-YMPZKCBVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-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): -0.60071635
• LogD (pH = 7.4): 0.62850606
• Log P: 3.0455136
• 摩尔折射率: 121.1119 cm^3
• 极化性: 42.055973 Å^3
• 极化表面积: 24.3 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: 2.73
• LOG S: -3.3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4