(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 848366
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(c2sccc2)nc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C21H26N4OS/c26-21-17-6-7-18(25(21)12-15-3-1-4-15)14-24(13-17)11-16-9-22-20(23-10-16)19-5-2-8-27-19/h2,5,8-10,15,17-18H,1,3-4,6-7,11-14H2/t17-,18+/m0/s1
• InChIKey: MZEHTEIBUAUGHL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99653155
• LogD (pH = 7.4): 2.6026087
• Log P: 2.9137592
• 摩尔折射率: 117.6537 cm^3
• 极化性: 41.971596 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5