(2R,3S,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 445184
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: N1(C(=O)c2n[nH]c3c2CCC3)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H24F2N4O/c23-14-8-13(9-15(24)10-14)17-11-28(20-12-4-6-27(7-5-12)21(17)20)22(29)19-16-2-1-3-18(16)25-26-19/h8-10,12,17,20-21H,1-7,11H2,(H,25,26)/t17-,20-,21-/m1/s1
• InChIKey: LILRQERXTBNQCH-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 13.918579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.510235
• LogD (pH = 7.4): 2.827948
• Log P: 2.955434
• 摩尔折射率: 106.639 cm^3
• 极化性: 39.51327 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2