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

• ChemBase编号: 677504
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)nn(cc1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-10-9-19(21-22)20(25)24-13-16-3-6-17(24)14-23(12-16)11-15-4-7-18(26-2)8-5-15/h4-5,7-10,16-17H,3,6,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: BMTFFTUCKBFTAI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -0.4503658
• LogD (pH = 7.4): 1.3189001
• Log P: 2.0689561
• 摩尔折射率: 112.4085 cm^3
• 极化性: 38.651707 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: 0.29
• LOG S: -3.34
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4