(1S,5R)-6-(2-methoxyethyl)-3-(3-methoxypyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 845057
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(c2c(nccn2)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccnc1OC
• InChI: InChI=1S/C15H22N4O3/c1-21-8-7-19-12-4-3-11(15(19)20)9-18(10-12)13-14(22-2)17-6-5-16-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: IUWHRQLCVQNFOA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(3-methoxypyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(3-methoxypyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(3-methoxy-2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38783178
• LogD (pH = 7.4): 0.3878822
• Log P: 0.38788286
• 摩尔折射率: 81.8512 cm^3
• 极化性: 31.11653 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.29
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5