(1R,5S,8R)-3-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 669370
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C21H30N4/c1-15-10-16(2)19(20(11-15)25-9-5-8-22-25)14-24-12-17-6-7-18(13-24)21(17)23(3)4/h5,8-11,17-18,21H,6-7,12-14H2,1-4H3/t17-,18+,21+
• InChIKey: YWJBRAAXFFYFHY-WGMWDUQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77001286
• LogD (pH = 7.4): 0.6036481
• Log P: 3.5490313
• 摩尔折射率: 105.5265 cm^3
• 极化性: 40.99624 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.5
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4