(1S,5R)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 536308
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)c(nn(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-20(14-23(2)22-15)21(26)25-12-17-4-7-18(25)13-24(11-17)10-16-5-8-19(27-3)9-6-16/h5-6,8-9,14,17-18H,4,7,10-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: DFMCDCUJWRRDMP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76249313
• LogD (pH = 7.4): 1.0104142
• Log P: 1.814476
• 摩尔折射率: 117.372 cm^3
• 极化性: 40.40828 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4