(1S,5R)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 658324
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c2c(nc(n1)C)scc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C20H21N5OS/c1-13-22-18(17-7-9-27-19(17)23-13)24-10-14-5-6-16(12-24)25(20(14)26)11-15-4-2-3-8-21-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: WEPGWYRNQZVTMJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8957162
• LogD (pH = 7.4): 3.0165532
• Log P: 3.018274
• 摩尔折射率: 104.8597 cm^3
• 极化性: 40.13875 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.78
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3