(2R,3R,6R)-3-(4-methylphenyl)-5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 461117
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2cc(n[nH]2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-14(2)19-12-20(25-24-19)23(28)27-13-18(16-6-4-15(3)5-7-16)22-21(27)17-8-10-26(22)11-9-17/h4-7,12,14,17-18,21-22H,8-11,13H2,1-3H3,(H,24,25)/t18-,21+,22+/m0/s1
• InChIKey: HQUDRNGLPRLJNS-VLCRHTCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.730594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6573259
• LogD (pH = 7.4): 2.4293044
• Log P: 3.178415
• 摩尔折射率: 112.3771 cm^3
• 极化性: 42.693127 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3