(2R,3R,6R)-3-phenyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 550683
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C23H26N4O/c1-2-4-16(5-3-1)19-15-27(22-17-9-12-26(13-10-17)23(19)22)14-18-6-7-21(28-18)20-8-11-24-25-20/h1-8,11,17,19,22-23H,9-10,12-15H2,(H,24,25)/t19-,22+,23+/m0/s1
• InChIKey: IWZCLXJABDVVJF-WWPVKYPJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5297545
• LogD (pH = 7.4): 0.4722814
• Log P: 3.1691284
• 摩尔折射率: 110.369 cm^3
• 极化性: 43.793232 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.48
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4