(1S,5R)-3-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 635256
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C22H32N4O/c1-17-11-18(2)21(22(12-17)26-8-4-7-23-26)16-24-13-19-5-6-20(15-24)25(14-19)9-10-27-3/h4,7-8,11-12,19-20H,5-6,9-10,13-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: HVFHIAMDRLLCSR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2,4-dimethyl-6-(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): 0.011363377
• LogD (pH = 7.4): 1.4209278
• Log P: 3.3975341
• 摩尔折射率: 111.9598 cm^3
• 极化性: 43.502266 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