(2R,3R,6R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 702483
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C22H30N4/c1-15-19(16(2)24-23-15)10-13-26-14-20(17-6-4-3-5-7-17)22-21(26)18-8-11-25(22)12-9-18/h3-7,18,20-22H,8-14H2,1-2H3,(H,23,24)/t20-,21+,22+/m0/s1
• InChIKey: SHRCNGPISFLNML-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1475348
• LogD (pH = 7.4): -0.22063766
• Log P: 2.7753978
• 摩尔折射率: 107.8326 cm^3
• 极化性: 41.244934 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.44
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4