(2R,3R,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 450656
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)c2cc(n[nH]2)C2CC2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C23H28N4O2/c1-29-17-6-4-14(5-7-17)18-13-27(21-16-8-10-26(11-9-16)22(18)21)23(28)20-12-19(24-25-20)15-2-3-15/h4-7,12,15-16,18,21-22H,2-3,8-11,13H2,1H3,(H,24,25)/t18-,21+,22+/m0/s1
• InChIKey: KOFYRMDPQYQOFK-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.83
• LOG S: -3.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.31891868
• LogD (pH = 7.4): 1.446996
• Log P: 2.0599027
• 摩尔折射率: 111.9969 cm^3
• 极化性: 42.718246 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.691353
• 质子受体: 4
• 质子供体: 1