(1S,5R)-6-(cyclobutylmethyl)-3-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 330092
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(Cn2nccc2)ccc1)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H32N4/c1-4-19(5-1)15-26-16-22-8-9-23(26)18-25(14-22)13-20-6-2-7-21(12-20)17-27-11-3-10-24-27/h2-3,6-7,10-12,19,22-23H,1,4-5,8-9,13-18H2/t22-,23+/m0/s1
• InChIKey: JMXATODNIXUNQZ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(1H-pyrazol-1-ylmethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.030290311
• LogD (pH = 7.4): 2.1689737
• Log P: 3.7093275
• 摩尔折射率: 122.5312 cm^3
• 极化性: 43.326885 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.51
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6