(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(3-methyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 840383
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O/c1-11-9-16(24-23-11)20(27)26-10-14(13-3-2-4-15(21)17(13)22)19-18(26)12-5-7-25(19)8-6-12/h2-4,9,12,14,18-19H,5-8,10H2,1H3,(H,23,24)/t14-,18-,19-/m1/s1
• InChIKey: KLCBHIRHABDDPE-NIKGAXFTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3598222
• LogD (pH = 7.4): 1.7079993
• Log P: 1.8491758
• 摩尔折射率: 98.5673 cm^3
• 极化性: 36.637035 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: 1.34
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2