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

• ChemBase编号: 472560
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H30N4O/c1-3-25-15-19(10-22-25)14-24-13-18-4-7-20(24)16-23(12-18)11-17-5-8-21(26-2)9-6-17/h5-6,8-10,15,18,20H,3-4,7,11-14,16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: DVDNPPDLDBXFMP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -0.36206865
• LogD (pH = 7.4): 1.687556
• Log P: 2.6833181
• 摩尔折射率: 117.2 cm^3
• 极化性: 41.023945 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.45
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6