3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 684027
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCc3c(ncs3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C20H24N4O2S/c1-14-18(27-13-22-14)4-5-19(25)24-11-15-2-3-17(24)12-23(10-15)20(26)16-6-8-21-9-7-16/h6-9,13,15,17H,2-5,10-12H2,1H3/t15-,17+/m0/s1
• InChIKey: OBOXRGNLCKVJNF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 0.8959933
• LogD (pH = 7.4): 0.8991365
• Log P: 0.8991767
• 摩尔折射率: 103.9765 cm^3
• 极化性: 39.59306 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4