2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 602613
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CSc3oc(nn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CSc1nnc(o1)C
• InChI: InChI=1S/C18H21N5O3S/c1-12-20-21-18(26-12)27-11-16(24)23-9-13-5-6-14(23)10-22(8-13)17(25)15-4-2-3-7-19-15/h2-4,7,13-14H,5-6,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: BBVGOUZBIISBLR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.66267
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13628682
• LogD (pH = 7.4): -0.13627145
• Log P: -0.13627125
• 摩尔折射率: 101.7886 cm^3
• 极化性: 38.240944 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.95
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4