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

• ChemBase编号: 436716
• 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)n(ncc1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C21H28N4O2/c1-3-25-20(10-11-22-25)21(26)24-14-17-4-7-18(24)15-23(13-17)12-16-5-8-19(27-2)9-6-16/h5-6,8-11,17-18H,3-4,7,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: RBGBDSHKGBQBLI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-1H-pyrazole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyrazole-3-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-5-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): -0.62950766
• LogD (pH = 7.4): 1.14381
• Log P: 1.9599149
• 摩尔折射率: 117.4066 cm^3
• 极化性: 40.48942 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5