2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 550828
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H29N5OS/c1-4-16-19-18(21-20-16)25-12-17(24)23-10-14-5-6-15(11-23)22(9-14)8-7-13(2)3/h7,14-15H,4-6,8-12H2,1-3H3,(H,19,20,21)/t14-,15-/m1/s1
• InChIKey: PKVSOSDRKSQLKN-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22208673
• LogD (pH = 7.4): 1.9476243
• Log P: 2.2278101
• 摩尔折射率: 105.2405 cm^3
• 极化性: 39.74956 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6