(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 517077
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O2/c1-14-20(15(2)26-22-14)13-23-9-16-4-5-18(12-23)24(10-16)11-17-8-19(25-3)6-7-21-17/h6-8,16,18H,4-5,9-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: OUMVOVQBNMLCRG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7649395
• LogD (pH = 7.4): 0.15336096
• Log P: 1.4579265
• 摩尔折射率: 102.0521 cm^3
• 极化性: 39.211205 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.76
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5