(1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 742266
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2nc(COC)ccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5O2/c1-26-13-15-3-2-4-17(22-15)19(25)24-11-14-5-6-16(24)12-23(10-14)18-9-20-7-8-21-18/h2-4,7-9,14,16H,5-6,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: WUDZRJTUUVFRJZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[6-(methoxymethyl)-2-pyridinyl]carbonyl}-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8639934
• LogD (pH = 7.4): 0.864102
• Log P: 0.8641034
• 摩尔折射率: 97.8155 cm^3
• 极化性: 37.03412 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.98
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4