(1S,5R)-3-methyl-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 472643
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-23-12-18-5-8-20(15-23)24(14-18)13-17-6-9-21(10-7-17)25-16-19-4-2-3-11-22-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: YCXJWIVBIMSCSZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[4-(pyridin-2-ylmethoxy)benzyl]-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): -1.19097
• LogD (pH = 7.4): 0.54803854
• Log P: 2.7624497
• 摩尔折射率: 100.8689 cm^3
• 极化性: 39.731365 Å^3
• 极化表面积: 28.6 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: 2.17
• LOG S: -1.21
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5