(1S,5R)-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 671827
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)ccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-11-17(2)26(23-16)20-6-4-5-18(12-20)13-24-14-19-7-8-21(15-24)25(22(19)27)9-10-28-3/h4-6,11-12,19,21H,7-10,13-15H2,1-3H3/t19-,21+/m0/s1
• InChIKey: ASRKICZHLCEOIP-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35065693
• LogD (pH = 7.4): 1.4042246
• Log P: 2.0420868
• 摩尔折射率: 111.2918 cm^3
• 极化性: 43.15341 Å^3
• 极化表面积: 50.6 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: 2.4
• LOG S: -4.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6