(1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 369117
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H23N5O3/c1-28-9-8-25-17-3-2-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-6-21-7-5-14/h4-7,10-11,15,17H,2-3,8-9,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: GOPNVGOZTCVTKK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-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): 0.06251818
• LogD (pH = 7.4): 0.064437844
• Log P: 0.064462386
• 摩尔折射率: 113.4365 cm^3
• 极化性: 39.641624 Å^3
• 极化表面积: 88.52 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: -1.0
• LOG S: -2.44
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5