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

• ChemBase编号: 714889
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)n(ncc1Cl)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C20H25ClN4O2/c1-23-19(18(21)9-22-23)20(26)25-12-15-3-6-16(25)13-24(11-15)10-14-4-7-17(27-2)8-5-14/h4-5,7-9,15-16H,3,6,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WLYWLBGZHFWXNT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylpyrazole-3-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methoxybenzyl)-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): -0.32338095
• LogD (pH = 7.4): 1.4467523
• Log P: 2.2071517
• 摩尔折射率: 117.4628 cm^3
• 极化性: 40.581493 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: 1.75
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4