1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 487636
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)Cn2nccc2C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-9-10-22-25(16)15-21(26)24-13-18-3-6-19(24)14-23(12-18)11-17-4-7-20(27-2)8-5-17/h4-5,7-10,18-19H,3,6,11-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: PCGJFVLOLFZMSS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -1.0204747
• LogD (pH = 7.4): 0.75125825
• Log P: 1.7030677
• 摩尔折射率: 116.7586 cm^3
• 极化性: 40.69972 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: 2.37
• LOG S: -3.91
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5