(2R,3R,6R)-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 468558
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)c2cc(n[nH]2)c2oc(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-15-7-8-21(30-15)19-13-20(26-25-19)24(29)28-14-18(16-5-3-2-4-6-16)23-22(28)17-9-11-27(23)12-10-17/h2-8,13,17-18,22-23H,9-12,14H2,1H3,(H,25,26)/t18-,22+,23+/m0/s1
• InChIKey: GOMHHPMYBVTYEC-CDNPAEQRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 8.781903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11645623
• LogD (pH = 7.4): 1.8681605
• Log P: 2.250076
• 摩尔折射率: 115.8478 cm^3
• 极化性: 45.078987 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3