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

• ChemBase编号: 500110
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)CSc2oc(nn2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1nnc(o1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H24N4O2S/c1-11-17-18-16(22-11)23-10-15(21)20-8-13-4-5-14(9-20)19(7-13)6-12-2-3-12/h12-14H,2-10H2,1H3/t13-,14-/m1/s1
• InChIKey: ZYMNAKHBCIUFRL-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.694202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6501427
• LogD (pH = 7.4): -0.9535437
• Log P: 0.39505935
• 摩尔折射率: 91.3178 cm^3
• 极化性: 34.814228 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5