2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 655648
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cc3sc(nc3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-18(27-14(2)22-13)9-19(25)24-11-15-6-7-16(24)12-23(10-15)20(26)17-5-3-4-8-21-17/h3-5,8,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JBTZGRJKFXGUFA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9616274
• LogD (pH = 7.4): 0.9634992
• Log P: 0.96352315
• 摩尔折射率: 103.2902 cm^3
• 极化性: 39.51911 Å^3
• 极化表面积: 66.4 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: 0.71
• LOG S: -2.61
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3