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

• ChemBase编号: 648367
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@@H]3N(C[C@H](C2)CC3)CCOC)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H32N4O/c1-17-11-18(2)26(23-17)21-6-4-5-19(12-21)13-24-14-20-7-8-22(16-24)25(15-20)9-10-27-3/h4-6,11-12,20,22H,7-10,13-16H2,1-3H3/t20-,22+/m0/s1
• InChIKey: VKIGHACMCOLUDZ-RBBKRZOGSA-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]nonane
• IUPAC传统名: (1S,5R)-3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-6-(2-methoxyethyl)-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): -0.67408663
• LogD (pH = 7.4): 0.8038269
• Log P: 2.7016227
• 摩尔折射率: 111.6186 cm^3
• 极化性: 43.49711 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: 2.65
• LOG S: -3.14
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6