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

• ChemBase编号: 692285
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H27N5OS/c1-12-18-17(20-19-12)24-11-16(23)22-9-14-5-6-15(10-22)21(8-14)7-13-3-2-4-13/h13-15H,2-11H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: QZKXJFBOACWMPD-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.211014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3239964
• LogD (pH = 7.4): 0.29482397
• Log P: 0.92057985
• 摩尔折射率: 98.0384 cm^3
• 极化性: 37.430477 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5