5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 345621
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cc(=O)[nH][nH]2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H22N4O2/c24-16-10-15(20-21-16)19(25)23-11-14(12-4-2-1-3-5-12)18-17(23)13-6-8-22(18)9-7-13/h1-5,10,13-14,17-18H,6-9,11H2,(H2,20,21,24)/t14-,17+,18+/m0/s1
• InChIKey: CSROEUUXWFEELA-BMGDILEWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.938815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3242189
• LogD (pH = 7.4): -1.1639817
• Log P: -1.1991187
• 摩尔折射率: 105.6108 cm^3
• 极化性: 36.196644 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2